Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/535874/Gau-21109.inp" -scrdir="/scratch/webmo-13362/535874/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21110. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 21-Oct-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103,126=1/1,12; 99/5=1,9=1/99; ------------------------------ C6H12 3-methyl-2-pentene Cs C1 ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 C 8 B8 3 A7 2 D6 0 H 9 B9 8 A8 3 D7 0 H 9 B10 8 A9 3 D8 0 H 9 B11 8 A10 3 D9 0 H 8 B12 9 A11 10 D10 0 H 2 B13 1 A12 3 D11 0 H 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.53966 B2 1.51759 B3 1.51062 B4 1.09233 B5 1.09804 B6 1.09898 B7 1.34236 B8 1.50331 B9 1.0988 B10 1.09894 B11 1.09324 B12 1.09167 B13 1.10098 B14 1.09684 B15 1.09611 B16 1.09566 B17 1.09602 A1 114.17409 A2 115.39185 A3 113.07813 A4 111.41283 A5 110.50615 A6 120.12533 A7 128.82647 A8 110.83609 A9 110.76849 A10 113.33537 A11 114.1883 A12 108.50977 A13 108.9124 A14 110.69677 A15 111.89984 A16 110.80406 D1 67.18543 D2 175.21891 D3 -63.67495 D4 54.39975 D5 -113.00802 D6 179.52817 D7 122.09649 D8 -120.05743 D9 0.89279 D10 -58.04472 D11 122.09685 D12 -122.46029 D13 178.74386 D14 -61.42348 D15 58.91513 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.539663 3 6 0 1.384508 0.000000 2.161132 4 6 0 2.192164 1.257925 1.943644 5 1 0 3.146626 1.251136 2.474810 6 1 0 2.409592 1.415657 0.878965 7 1 0 1.629015 2.139878 2.279470 8 6 0 1.813309 -1.068686 2.851039 9 6 0 3.136203 -1.281805 3.532565 10 1 0 2.995756 -1.489242 4.602427 11 1 0 3.654510 -2.155251 3.112906 12 1 0 3.810754 -0.425844 3.446086 13 1 0 1.123683 -1.910282 2.939829 14 1 0 -0.554743 0.884444 1.889185 15 1 0 -0.556910 -0.875512 1.895173 16 1 0 -1.025128 -0.022478 -0.387391 17 1 0 0.486271 0.892754 -0.408666 18 1 0 0.528987 -0.877436 -0.389276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539663 0.000000 3 C 2.566584 1.517592 0.000000 4 C 3.188371 2.559523 1.510624 0.000000 5 H 4.194196 3.512990 2.183757 1.092328 0.000000 6 H 2.929641 2.871713 2.167680 1.098042 1.765505 7 H 3.525444 2.789280 2.157050 1.098980 1.769510 8 C 3.543812 2.479896 1.342361 2.525869 2.702010 9 C 4.894671 3.930706 2.567545 3.141036 2.744948 10 H 5.689880 4.535739 3.282360 3.906637 3.472634 11 H 5.262198 4.525002 3.271680 3.892993 3.502653 12 H 5.155453 4.282247 2.778331 2.777093 2.048586 13 H 3.681635 2.621508 2.079321 3.488778 3.781945 14 H 2.158472 1.100976 2.148695 2.772715 3.765309 15 H 2.160636 1.096840 2.146243 3.480130 4.309848 16 H 1.096113 2.182871 3.507395 4.174221 5.217070 17 H 1.095663 2.197602 2.864909 2.928615 3.939589 18 H 1.096019 2.184154 2.829557 3.573296 4.425590 6 7 8 9 10 6 H 0.000000 7 H 1.759321 0.000000 8 C 3.227474 3.264283 0.000000 9 C 3.853032 3.943320 1.503312 0.000000 10 H 4.758802 4.520467 2.154626 1.098800 0.000000 11 H 4.392231 4.821346 2.153884 1.098938 1.759602 12 H 3.456081 3.564254 2.181081 1.093236 1.769791 13 H 4.118567 4.134638 1.091673 2.190104 2.538930 14 H 3.176478 2.548968 3.216761 4.584366 5.059853 15 H 3.883589 3.744133 2.562993 4.060198 4.508584 16 H 3.933089 4.339632 4.431557 5.853941 6.573978 17 H 2.372885 3.176045 4.029138 5.223423 6.089539 18 H 3.225428 4.175698 3.490803 4.726725 5.601461 11 12 13 14 15 11 H 0.000000 12 H 1.768126 0.000000 13 H 2.548539 3.111302 0.000000 14 H 5.334327 4.816468 3.425122 0.000000 15 H 4.566909 4.656610 2.233036 1.759968 0.000000 16 H 6.220916 6.184173 4.387662 2.495309 2.481328 17 H 5.632898 5.258327 4.413131 2.522677 3.085881 18 H 4.864872 5.067932 3.536011 3.077350 2.529404 16 17 18 16 H 0.000000 17 H 1.767040 0.000000 18 H 1.773762 1.770811 0.000000 Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.352790 -0.349177 0.547055 2 6 0 1.308041 -0.469442 -0.577488 3 6 0 -0.051668 0.106074 -0.226691 4 6 0 -0.094259 1.605692 -0.049727 5 1 0 -1.103262 1.988384 0.119510 6 1 0 0.525646 1.927120 0.797680 7 1 0 0.309711 2.109882 -0.938748 8 6 0 -1.113633 -0.704842 -0.097938 9 6 0 -2.532837 -0.351300 0.249646 10 1 0 -3.222521 -0.682633 -0.538970 11 1 0 -2.847126 -0.861589 1.170782 12 1 0 -2.688230 0.720650 0.397775 13 1 0 -0.945518 -1.770994 -0.261670 14 1 0 1.697729 0.039682 -1.472521 15 1 0 1.195630 -1.526766 -0.846722 16 1 0 3.303803 -0.800977 0.242235 17 1 0 2.554022 0.695791 0.807870 18 1 0 2.009516 -0.860573 1.453639 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1442458 2.0081810 1.6997275 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 5 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 6 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 7 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 9 0 S 6 1.00 0.000000000000 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 SP 3 1.00 0.000000000000 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 SP 1 1.00 0.000000000000 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 10 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 11 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 12 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 13 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 14 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 15 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 16 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 17 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** 18 0 S 3 1.00 0.000000000000 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 S 1 1.00 0.000000000000 0.1612777588D+00 0.1000000000D+01 **** There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 236.2380474875 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 2.63D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -235.855793821 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18133 -10.17888 -10.17520 -10.17464 -10.17263 Alpha occ. eigenvalues -- -10.17181 -0.80818 -0.74443 -0.70772 -0.65622 Alpha occ. eigenvalues -- -0.59976 -0.50746 -0.46282 -0.44438 -0.41632 Alpha occ. eigenvalues -- -0.39954 -0.39846 -0.38927 -0.37386 -0.35792 Alpha occ. eigenvalues -- -0.34848 -0.33081 -0.31414 -0.22558 Alpha virt. eigenvalues -- 0.03637 0.09341 0.12162 0.12491 0.14144 Alpha virt. eigenvalues -- 0.15134 0.16856 0.17325 0.17657 0.18626 Alpha virt. eigenvalues -- 0.20604 0.21504 0.23426 0.24411 0.24738 Alpha virt. eigenvalues -- 0.26886 0.33880 0.46184 0.49853 0.51435 Alpha virt. eigenvalues -- 0.52606 0.53307 0.55411 0.58395 0.61540 Alpha virt. eigenvalues -- 0.62512 0.64050 0.65876 0.67978 0.71788 Alpha virt. eigenvalues -- 0.74190 0.77900 0.78686 0.80894 0.84662 Alpha virt. eigenvalues -- 0.84899 0.87737 0.89019 0.89914 0.90824 Alpha virt. eigenvalues -- 0.91773 0.92626 0.94056 0.96091 0.97456 Alpha virt. eigenvalues -- 0.99367 1.00948 1.04378 1.15770 1.20869 Alpha virt. eigenvalues -- 1.23833 1.33646 1.38952 1.43569 1.48870 Alpha virt. eigenvalues -- 1.56608 1.60667 1.70680 1.74571 1.77997 Alpha virt. eigenvalues -- 1.84901 1.86000 1.92409 1.97188 1.97989 Alpha virt. eigenvalues -- 2.00308 2.02012 2.07440 2.11831 2.14410 Alpha virt. eigenvalues -- 2.26170 2.28823 2.29976 2.30568 2.33090 Alpha virt. eigenvalues -- 2.35821 2.42998 2.47290 2.51649 2.53254 Alpha virt. eigenvalues -- 2.62268 2.70418 2.89304 3.03677 4.09890 Alpha virt. eigenvalues -- 4.17434 4.26068 4.32441 4.44184 4.56097 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18133 -10.17888 -10.17520 -10.17464 -10.17263 1 1 C 1S -0.00007 0.01407 -0.00001 -0.00039 0.00061 2 2S -0.00040 0.00042 0.00001 0.00003 0.00007 3 2PX 0.00018 0.00001 0.00002 0.00006 0.00001 4 2PY -0.00005 0.00004 -0.00001 -0.00005 0.00000 5 2PZ -0.00002 0.00007 0.00001 0.00005 0.00002 6 3S 0.00210 0.00489 -0.00016 -0.00044 -0.00038 7 3PX -0.00127 -0.00160 0.00007 0.00026 0.00005 8 3PY 0.00036 -0.00019 0.00003 0.00005 -0.00003 9 3PZ -0.00033 -0.00158 -0.00001 0.00007 -0.00001 10 4XX -0.00007 -0.00035 -0.00001 -0.00005 0.00000 11 4YY -0.00017 -0.00023 0.00000 -0.00001 0.00002 12 4ZZ -0.00011 -0.00045 0.00001 -0.00002 0.00001 13 4XY -0.00000 -0.00002 -0.00001 0.00002 -0.00001 14 4XZ 0.00005 -0.00017 -0.00000 -0.00001 0.00000 15 4YZ -0.00002 -0.00006 0.00001 0.00004 0.00001 16 2 C 1S 0.04818 0.99180 0.00037 0.00161 0.00128 17 2S 0.00253 0.05020 -0.00015 -0.00035 -0.00014 18 2PX 0.00018 0.00000 0.00002 -0.00003 -0.00002 19 2PY -0.00002 0.00010 0.00001 -0.00015 0.00001 20 2PZ -0.00003 0.00007 -0.00001 -0.00004 0.00001 21 3S 0.00071 -0.02067 0.00088 0.00250 0.00116 22 3PX -0.00178 0.00069 -0.00041 -0.00063 -0.00026 23 3PY -0.00009 -0.00075 0.00022 0.00068 0.00035 24 3PZ -0.00054 -0.00124 0.00020 0.00042 0.00015 25 4XX -0.00078 -0.00895 -0.00001 -0.00004 0.00005 26 4YY -0.00052 -0.00878 -0.00004 -0.00014 -0.00001 27 4ZZ -0.00050 -0.00888 -0.00007 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0.04905 -0.00440 0.99049 68 2S 0.00167 -0.00034 0.00225 -0.00031 0.04932 69 2PX -0.00032 -0.00011 0.00023 0.00000 -0.00015 70 2PY -0.00028 0.00004 -0.00012 -0.00008 0.00011 71 2PZ 0.00002 -0.00001 -0.00006 -0.00001 0.00005 72 3S 0.00555 0.00010 0.00318 -0.00001 -0.01669 73 3PX 0.00210 0.00046 -0.00307 0.00099 -0.00001 74 3PY 0.00200 0.00041 0.00061 -0.00053 -0.00262 75 3PZ -0.00011 0.00005 0.00073 -0.00029 -0.00032 76 4XX -0.00076 -0.00000 -0.00088 0.00014 -0.00903 77 4YY -0.00070 0.00012 -0.00058 0.00002 -0.00924 78 4ZZ -0.00063 -0.00008 -0.00063 -0.00002 -0.00946 79 4XY -0.00005 0.00005 0.00006 0.00002 0.00016 80 4XZ 0.00004 -0.00001 0.00007 -0.00004 -0.00009 81 4YZ 0.00001 0.00001 -0.00001 0.00000 -0.00000 82 9 C 1S 0.00062 -0.00041 0.99168 0.00541 -0.04935 83 2S -0.00002 -0.00016 0.04998 0.00018 -0.00267 84 2PX -0.00007 -0.00001 -0.00003 -0.00000 -0.00026 85 2PY 0.00002 -0.00000 -0.00004 -0.00005 0.00001 86 2PZ 0.00002 0.00002 0.00001 -0.00002 0.00006 87 3S -0.00017 0.00075 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-0.00201 0.00009 0.00000 103 13 H 1S -0.00001 0.00003 -0.00000 0.00006 0.00000 104 2S -0.00038 0.00061 -0.00000 0.00023 -0.00001 105 14 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 106 2S 0.00000 0.00000 -0.00000 0.00000 -0.00000 107 15 H 1S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 108 2S -0.00000 0.00000 -0.00000 0.00000 -0.00000 109 16 H 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 110 2S 0.00000 -0.00000 -0.00000 0.00000 -0.00000 111 17 H 1S 0.00000 -0.00000 -0.00000 0.00000 0.00000 112 2S 0.00000 -0.00000 -0.00000 0.00000 0.00000 113 18 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 114 2S 0.00000 0.00000 -0.00000 -0.00000 0.00000 96 97 98 99 100 96 4YZ 0.00071 97 10 H 1S 0.00071 0.21141 98 2S 0.00016 0.10944 0.14696 99 11 H 1S 0.00239 -0.00041 -0.00709 0.21130 100 2S 0.00051 -0.00707 -0.02218 0.10934 0.14676 101 12 H 1S 0.00029 -0.00042 -0.00627 -0.00042 -0.00626 102 2S 0.00006 -0.00597 -0.01615 -0.00595 -0.01625 103 13 H 1S 0.00001 -0.00001 -0.00031 -0.00000 -0.00026 104 2S 0.00003 -0.00020 -0.00034 -0.00021 -0.00043 105 14 H 1S -0.00000 0.00000 0.00000 -0.00000 -0.00000 106 2S -0.00000 0.00000 0.00002 -0.00000 -0.00000 107 15 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00000 108 2S 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 109 16 H 1S 0.00000 0.00000 0.00000 -0.00000 -0.00000 110 2S 0.00000 0.00000 0.00000 -0.00000 -0.00000 111 17 H 1S -0.00000 0.00000 0.00000 0.00000 -0.00000 112 2S -0.00000 0.00000 0.00000 -0.00000 -0.00000 113 18 H 1S 0.00000 -0.00000 0.00000 0.00000 0.00000 114 2S -0.00000 0.00000 0.00000 -0.00000 -0.00001 101 102 103 104 105 101 12 H 1S 0.21288 102 2S 0.10558 0.13768 103 13 H 1S 0.00000 0.00039 0.21785 104 2S 0.00031 0.00416 0.11908 0.17570 105 14 H 1S -0.00000 0.00000 0.00000 0.00001 0.21499 106 2S 0.00000 0.00000 0.00003 0.00028 0.11738 107 15 H 1S -0.00000 -0.00000 -0.00001 0.00084 -0.00047 108 2S 0.00000 0.00001 0.00097 0.00808 -0.00703 109 16 H 1S 0.00000 0.00000 -0.00000 -0.00000 -0.00001 110 2S 0.00000 0.00000 -0.00000 -0.00004 -0.00044 111 17 H 1S -0.00000 -0.00000 -0.00000 0.00000 -0.00001 112 2S -0.00000 -0.00000 -0.00000 0.00001 -0.00060 113 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 114 2S 0.00000 0.00000 0.00001 0.00013 0.00044 106 107 108 109 110 106 2S 0.17226 107 15 H 1S -0.00735 0.21598 108 2S -0.02079 0.11335 0.15783 109 16 H 1S -0.00044 -0.00001 -0.00058 0.21201 110 2S -0.00133 -0.00048 -0.00241 0.11007 0.14767 111 17 H 1S -0.00060 0.00000 0.00036 -0.00043 -0.00640 112 2S -0.00312 0.00041 0.00423 -0.00647 -0.01776 113 18 H 1S 0.00038 -0.00001 -0.00051 -0.00042 -0.00650 114 2S 0.00491 -0.00058 -0.00292 -0.00620 -0.01668 111 112 113 114 111 17 H 1S 0.21242 112 2S 0.10883 0.14455 113 18 H 1S -0.00044 -0.00666 0.21113 114 2S -0.00656 -0.01868 0.10776 0.14609 Gross orbital populations: 1 1 1 C 1S 1.99187 2 2S 0.67711 3 2PX 0.70251 4 2PY 0.71504 5 2PZ 0.69946 6 3S 0.63615 7 3PX 0.31964 8 3PY 0.35463 9 3PZ 0.31731 10 4XX 0.00201 11 4YY 0.00580 12 4ZZ 0.00063 13 4XY 0.00529 14 4XZ 0.00699 15 4YZ 0.00663 16 2 C 1S 1.99212 17 2S 0.68024 18 2PX 0.69527 19 2PY 0.71589 20 2PZ 0.69525 21 3S 0.60931 22 3PX 0.27801 23 3PY 0.32780 24 3PZ 0.29744 25 4XX -0.00253 26 4YY 0.00656 27 4ZZ 0.00018 28 4XY 0.00565 29 4XZ 0.01003 30 4YZ 0.00696 31 3 C 1S 1.99197 32 2S 0.71104 33 2PX 0.73986 34 2PY 0.72191 35 2PZ 0.57870 36 3S 0.45237 37 3PX 0.14894 38 3PY 0.08646 39 3PZ 0.36428 40 4XX 0.00084 41 4YY 0.00143 42 4ZZ -0.02234 43 4XY 0.01209 44 4XZ 0.00660 45 4YZ 0.00578 46 4 C 1S 1.99190 47 2S 0.67570 48 2PX 0.72238 49 2PY 0.70118 50 2PZ 0.71288 51 3S 0.64445 52 3PX 0.36721 53 3PY 0.31778 54 3PZ 0.35827 55 4XX 0.00523 56 4YY -0.00161 57 4ZZ 0.00357 58 4XY 0.00659 59 4XZ 0.00692 60 4YZ 0.00793 61 5 H 1S 0.52850 62 2S 0.31914 63 6 H 1S 0.52444 64 2S 0.31982 65 7 H 1S 0.52433 66 2S 0.32643 67 8 C 1S 1.99184 68 2S 0.70518 69 2PX 0.73047 70 2PY 0.73260 71 2PZ 0.58852 72 3S 0.52529 73 3PX 0.20256 74 3PY 0.23638 75 3PZ 0.44176 76 4XX 0.00209 77 4YY 0.01101 78 4ZZ -0.02308 79 4XY 0.00905 80 4XZ 0.00674 81 4YZ 0.00247 82 9 C 1S 1.99186 83 2S 0.67674 84 2PX 0.70257 85 2PY 0.72031 86 2PZ 0.71122 87 3S 0.63650 88 3PX 0.31639 89 3PY 0.35324 90 3PZ 0.34940 91 4XX -0.00097 92 4YY 0.00673 93 4ZZ 0.00331 94 4XY 0.00460 95 4XZ 0.00991 96 4YZ 0.00508 97 10 H 1S 0.52404 98 2S 0.32358 99 11 H 1S 0.52375 100 2S 0.32329 101 12 H 1S 0.52824 102 2S 0.32104 103 13 H 1S 0.53436 104 2S 0.35407 105 14 H 1S 0.52975 106 2S 0.33724 107 15 H 1S 0.53231 108 2S 0.33064 109 16 H 1S 0.52692 110 2S 0.33079 111 17 H 1S 0.52798 112 2S 0.32767 113 18 H 1S 0.52599 114 2S 0.32634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.100428 0.355062 -0.046735 -0.001207 0.000060 0.002953 2 C 0.355062 5.071291 0.383213 -0.084585 0.004941 -0.002220 3 C -0.046735 0.383213 4.589744 0.375146 -0.024177 -0.031561 4 C -0.001207 -0.084585 0.375146 5.201529 0.360442 0.365036 5 H 0.000060 0.004941 -0.024177 0.360442 0.559946 -0.028947 6 H 0.002953 -0.002220 -0.031561 0.365036 -0.028947 0.575738 7 H -0.000883 -0.003115 -0.031164 0.361434 -0.028164 -0.037606 8 C -0.004367 -0.024198 0.720889 -0.051438 -0.006491 -0.000636 9 C -0.000142 0.006992 -0.023066 -0.021577 0.002831 0.000526 10 H -0.000005 -0.000172 -0.000960 0.000442 -0.000130 -0.000031 11 H 0.000023 -0.000125 -0.000959 0.000435 -0.000245 0.000070 12 H -0.000002 0.000016 -0.005919 0.002791 0.007933 -0.000234 13 H 0.000434 -0.018695 -0.032863 0.008099 -0.000031 -0.000184 14 H -0.046991 0.361406 -0.034885 -0.004470 -0.000035 -0.000620 15 H -0.036160 0.364379 -0.035365 0.005946 -0.000180 -0.000031 16 H 0.366888 -0.026413 0.004124 -0.000024 0.000001 -0.000121 17 H 0.377937 -0.033634 -0.005646 0.002670 -0.000088 0.002166 18 H 0.373777 -0.035948 0.000103 -0.000301 -0.000018 -0.000033 7 8 9 10 11 12 1 C -0.000883 -0.004367 -0.000142 -0.000005 0.000023 -0.000002 2 C -0.003115 -0.024198 0.006992 -0.000172 -0.000125 0.000016 3 C -0.031164 0.720889 -0.023066 -0.000960 -0.000959 -0.005919 4 C 0.361434 -0.051438 -0.021577 0.000442 0.000435 0.002791 5 H -0.028164 -0.006491 0.002831 -0.000130 -0.000245 0.007933 6 H -0.037606 -0.000636 0.000526 -0.000031 0.000070 -0.000234 7 H 0.582989 0.000689 0.000445 0.000046 -0.000026 -0.000175 8 C 0.000689 4.920424 0.354495 -0.030540 -0.030531 -0.032646 9 C 0.000445 0.354495 5.126946 0.368130 0.368212 0.368613 10 H 0.000046 -0.030540 0.368130 0.577238 -0.036750 -0.028807 11 H -0.000026 -0.030531 0.368212 -0.036750 0.576750 -0.028888 12 H -0.000175 -0.032646 0.368613 -0.028807 -0.028888 0.561722 13 H -0.000185 0.352037 -0.065318 -0.000856 -0.000901 0.004860 14 H 0.006115 0.000796 -0.000224 0.000019 -0.000004 0.000003 15 H -0.000014 -0.007934 0.000082 -0.000007 -0.000012 0.000014 16 H -0.000005 0.000042 0.000003 0.000000 -0.000000 0.000000 17 H 0.000284 0.000040 0.000007 0.000000 -0.000000 -0.000001 18 H 0.000097 0.002267 -0.000068 0.000001 -0.000006 0.000001 13 14 15 16 17 18 1 C 0.000434 -0.046991 -0.036160 0.366888 0.377937 0.373777 2 C -0.018695 0.361406 0.364379 -0.026413 -0.033634 -0.035948 3 C -0.032863 -0.034885 -0.035365 0.004124 -0.005646 0.000103 4 C 0.008099 -0.004470 0.005946 -0.000024 0.002670 -0.000301 5 H -0.000031 -0.000035 -0.000180 0.000001 -0.000088 -0.000018 6 H -0.000184 -0.000620 -0.000031 -0.000121 0.002166 -0.000033 7 H -0.000185 0.006115 -0.000014 -0.000005 0.000284 0.000097 8 C 0.352037 0.000796 -0.007934 0.000042 0.000040 0.002267 9 C -0.065318 -0.000224 0.000082 0.000003 0.000007 -0.000068 10 H -0.000856 0.000019 -0.000007 0.000000 0.000000 0.000001 11 H -0.000901 -0.000004 -0.000012 -0.000000 -0.000000 -0.000006 12 H 0.004860 0.000003 0.000014 0.000000 -0.000001 0.000001 13 H 0.631703 0.000327 0.009879 -0.000038 0.000007 0.000149 14 H 0.000327 0.622003 -0.035635 -0.002218 -0.004323 0.005723 15 H 0.009879 -0.035635 0.600503 -0.003479 0.004992 -0.004023 16 H -0.000038 -0.002218 -0.003479 0.579813 -0.031063 -0.029800 17 H 0.000007 -0.004323 0.004992 -0.031063 0.574627 -0.032327 18 H 0.000149 0.005723 -0.004023 -0.029800 -0.032327 0.572738 Mulliken charges: 1 1 C -0.441068 2 C -0.318193 3 C 0.200080 4 C -0.520369 5 H 0.152351 6 H 0.155735 7 H 0.149239 8 C -0.162898 9 C -0.486885 10 H 0.152382 11 H 0.152958 12 H 0.150720 13 H 0.111578 14 H 0.133013 15 H 0.137047 16 H 0.142289 17 H 0.144353 18 H 0.147668 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006758 2 C -0.048134 3 C 0.200080 4 C -0.063044 8 C -0.051320 9 C -0.030825 Electronic spatial extent (au): = 800.6903 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0262 Y= 0.1522 Z= 0.0315 Tot= 0.1576 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7351 YY= -38.6721 ZZ= -40.6124 XY= 0.2338 XZ= -0.5909 YZ= 0.0878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6047 YY= 0.6678 ZZ= -1.2725 XY= 0.2338 XZ= -0.5909 YZ= 0.0878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.4020 YYY= -1.0674 ZZZ= 0.6618 XYY= -0.5423 XXY= -0.5276 XXZ= -0.6023 XZZ= 0.4123 YZZ= 0.5272 YYZ= -0.1708 XYZ= 0.0631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -748.7657 YYYY= -248.2225 ZZZZ= -106.8855 XXXY= -0.1799 XXXZ= -2.1990 YYYX= 0.1490 YYYZ= 1.0297 ZZZX= -2.0494 ZZZY= -2.2580 XXYY= -162.5756 XXZZ= -142.9947 YYZZ= -57.7750 XXYZ= 1.2411 YYXZ= -0.5340 ZZXY= 2.1704 N-N= 2.362380474875D+02 E-N=-1.016991178010D+03 KE= 2.334288225543D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.181335 15.882108 2 O -10.178877 15.885336 3 O -10.175203 15.881954 4 O -10.174645 15.882236 5 O -10.172632 15.881992 6 O -10.171805 15.882653 7 O -0.808184 1.411697 8 O -0.744431 1.369045 9 O -0.707722 1.381493 10 O -0.656224 1.371754 11 O -0.599756 1.400621 12 O -0.507456 1.254044 13 O -0.462822 0.954552 14 O -0.444378 0.968558 15 O -0.416321 0.987308 16 O -0.399541 1.053774 17 O -0.398464 1.065900 18 O -0.389274 1.047670 19 O -0.373855 1.093408 20 O -0.357915 1.185593 21 O -0.348481 1.182884 22 O -0.330810 1.170540 23 O -0.314144 1.352059 24 O -0.225578 1.167232 25 V 0.036373 1.339528 26 V 0.093409 0.944510 27 V 0.121620 0.992652 28 V 0.124905 0.923116 29 V 0.141436 0.953058 30 V 0.151343 1.006545 31 V 0.168563 1.094285 32 V 0.173249 0.902386 33 V 0.176574 0.919937 34 V 0.186257 0.952473 35 V 0.206043 1.090706 36 V 0.215040 1.230434 37 V 0.234255 1.422546 38 V 0.244109 1.281084 39 V 0.247378 1.541780 40 V 0.268862 1.578382 41 V 0.338802 1.333475 42 V 0.461838 1.463579 43 V 0.498531 1.813216 44 V 0.514347 1.779018 45 V 0.526061 1.814759 46 V 0.533073 1.779378 47 V 0.554112 1.749441 48 V 0.583954 2.186518 49 V 0.615397 2.321476 50 V 0.625125 2.129766 51 V 0.640500 2.389964 52 V 0.658761 1.888295 53 V 0.679777 2.018122 54 V 0.717885 2.272729 55 V 0.741895 2.113507 56 V 0.779003 2.324495 57 V 0.786858 2.515709 58 V 0.808944 2.342886 59 V 0.846621 2.588546 60 V 0.848993 2.431162 61 V 0.877371 2.542385 62 V 0.890187 2.536140 63 V 0.899140 2.501565 64 V 0.908241 2.553819 65 V 0.917732 2.542368 66 V 0.926257 2.471214 67 V 0.940565 2.354338 68 V 0.960910 2.659444 69 V 0.974558 2.695369 70 V 0.993673 2.670640 71 V 1.009479 2.581681 72 V 1.043783 2.362379 73 V 1.157700 2.382717 74 V 1.208694 2.167589 75 V 1.238335 2.356110 76 V 1.336459 2.434863 77 V 1.389517 2.495711 78 V 1.435690 2.570772 79 V 1.488702 2.497342 80 V 1.566080 2.719106 81 V 1.606673 2.693693 82 V 1.706803 2.937166 83 V 1.745709 2.926020 84 V 1.779970 3.026482 85 V 1.849015 3.122313 86 V 1.860001 3.197395 87 V 1.924086 3.235139 88 V 1.971876 3.220497 89 V 1.979887 3.250118 90 V 2.003076 3.246621 91 V 2.020120 3.261900 92 V 2.074403 3.409167 93 V 2.118312 3.435200 94 V 2.144103 3.437574 95 V 2.261704 3.685406 96 V 2.288230 3.636294 97 V 2.299762 3.672231 98 V 2.305678 3.665849 99 V 2.330901 3.671452 100 V 2.358211 3.737212 101 V 2.429981 3.783323 102 V 2.472896 3.837563 103 V 2.516494 4.084234 104 V 2.532538 3.862908 105 V 2.622680 4.201168 106 V 2.704175 4.324262 107 V 2.893041 4.801956 108 V 3.036766 4.805723 109 V 4.098898 10.155284 110 V 4.174341 10.217727 111 V 4.260676 10.295686 112 V 4.324415 10.225196 113 V 4.441839 10.377552 114 V 4.560966 10.168152 Total kinetic energy from orbitals= 2.334288225543D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/535874/Gau-21110.EIn" output file "/scratch/webmo-13362/535874/Gau-21110.EOu" message file "/scratch/webmo-13362/535874/Gau-21110.EMs" fchk file "/scratch/webmo-13362/535874/Gau-21110.EFC" mat. el file "/scratch/webmo-13362/535874/Gau-21110.EUF" Writing WrtUnf unformatted file "/scratch/webmo-13362/535874/Gau-21110.EUF" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 48 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 48 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 48 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 114 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 114 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 114 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 144 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 18 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 34 to matrix element file. Write BOND TYPES from file 0 offset 0 length 34 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 18 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 18 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 18 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 18 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 18 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 72 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 18 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 18 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 18 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 18 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 18 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 18 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 18 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 54 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 54 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 6555 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 6555 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 6555 length 6555 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 6555 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 12996 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 19665 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 114 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 12996 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 6555 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 6555 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 6555 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 6555 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 7.0 *********************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ***************************** UW-Madison (S101551) **************************** (c) Copyright 1996-2020 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program [NBO 7.0.8 (11-Feb-2020)] as: NBO 7.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison, WI (2018) /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: C6H12 3-methyl-2-pentene Cs C1 NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99999 -10.17177 2 C 1 s Val( 2s) 1.11119 -0.17961 3 C 1 s Ryd( 3s) 0.00030 1.29303 4 C 1 s Ryd( 4s) 0.00003 4.22373 5 C 1 px Val( 2p) 1.16509 -0.06130 6 C 1 px Ryd( 3p) 0.00136 0.66513 7 C 1 py Val( 2p) 1.23773 -0.07227 8 C 1 py Ryd( 3p) 0.00107 0.66061 9 C 1 pz Val( 2p) 1.15386 -0.05808 10 C 1 pz Ryd( 3p) 0.00090 0.60459 11 C 1 dxy Ryd( 3d) 0.00065 1.97445 12 C 1 dxz Ryd( 3d) 0.00083 2.15959 13 C 1 dyz Ryd( 3d) 0.00079 1.99537 14 C 1 dx2y2 Ryd( 3d) 0.00107 2.10115 15 C 1 dz2 Ryd( 3d) 0.00083 2.00857 16 C 2 s Cor( 1s) 1.99999 -10.17884 17 C 2 s Val( 2s) 1.03943 -0.14900 18 C 2 s Ryd( 3s) 0.00059 1.39896 19 C 2 s Ryd( 4s) 0.00004 4.34382 20 C 2 px Val( 2p) 1.05590 -0.03504 21 C 2 px Ryd( 3p) 0.00159 0.64391 22 C 2 py Val( 2p) 1.22040 -0.06930 23 C 2 py Ryd( 3p) 0.00415 0.83435 24 C 2 pz Val( 2p) 1.14317 -0.05827 25 C 2 pz Ryd( 3p) 0.00075 0.66598 26 C 2 dxy Ryd( 3d) 0.00049 2.06048 27 C 2 dxz Ryd( 3d) 0.00093 2.19773 28 C 2 dyz Ryd( 3d) 0.00085 2.01298 29 C 2 dx2y2 Ryd( 3d) 0.00110 2.22687 30 C 2 dz2 Ryd( 3d) 0.00077 2.06731 31 C 3 s Cor( 1s) 2.00000 -10.18128 32 C 3 s Val( 2s) 0.89550 -0.05722 33 C 3 s Ryd( 3s) 0.00081 1.03917 34 C 3 s Ryd( 4s) 0.00006 4.34754 35 C 3 px Val( 2p) 1.06519 0.00953 36 C 3 px Ryd( 3p) 0.00349 0.92946 37 C 3 py Val( 2p) 1.04796 0.00925 38 C 3 py Ryd( 3p) 0.00321 1.03553 39 C 3 pz Val( 2p) 0.99997 -0.07147 40 C 3 pz Ryd( 3p) 0.00312 0.73769 41 C 3 dxy Ryd( 3d) 0.00080 2.40118 42 C 3 dxz Ryd( 3d) 0.00069 2.01767 43 C 3 dyz Ryd( 3d) 0.00054 1.96936 44 C 3 dx2y2 Ryd( 3d) 0.00084 2.38098 45 C 3 dz2 Ryd( 3d) 0.00050 2.20611 46 C 4 s Cor( 1s) 1.99999 -10.17461 47 C 4 s Val( 2s) 1.09919 -0.17103 48 C 4 s Ryd( 3s) 0.00020 1.31395 49 C 4 s Ryd( 4s) 0.00002 4.26936 50 C 4 px Val( 2p) 1.24872 -0.07739 51 C 4 px Ryd( 3p) 0.00234 0.71412 52 C 4 py Val( 2p) 1.10524 -0.04642 53 C 4 py Ryd( 3p) 0.00083 0.54895 54 C 4 pz Val( 2p) 1.23849 -0.07859 55 C 4 pz Ryd( 3p) 0.00026 0.65765 56 C 4 dxy Ryd( 3d) 0.00059 2.05390 57 C 4 dxz Ryd( 3d) 0.00105 2.04364 58 C 4 dyz Ryd( 3d) 0.00080 1.97283 59 C 4 dx2y2 Ryd( 3d) 0.00094 2.20887 60 C 4 dz2 Ryd( 3d) 0.00080 2.07153 61 H 5 s Val( 1s) 0.76379 0.11227 62 H 5 s Ryd( 2s) 0.00069 0.72432 63 H 6 s Val( 1s) 0.76080 0.10046 64 H 6 s Ryd( 2s) 0.00099 0.70872 65 H 7 s Val( 1s) 0.76213 0.09786 66 H 7 s Ryd( 2s) 0.00125 0.67983 67 C 8 s Cor( 1s) 2.00000 -10.17263 68 C 8 s Val( 2s) 0.96102 -0.07711 69 C 8 s Ryd( 3s) 0.00071 1.14212 70 C 8 s Ryd( 4s) 0.00006 4.13284 71 C 8 px Val( 2p) 1.04764 0.01889 72 C 8 px Ryd( 3p) 0.00222 0.79165 73 C 8 py Val( 2p) 1.17441 -0.02012 74 C 8 py Ryd( 3p) 0.00382 0.95690 75 C 8 pz Val( 2p) 1.02729 -0.07961 76 C 8 pz Ryd( 3p) 0.00191 0.65558 77 C 8 dxy Ryd( 3d) 0.00078 2.31604 78 C 8 dxz Ryd( 3d) 0.00068 2.01896 79 C 8 dyz Ryd( 3d) 0.00037 1.86376 80 C 8 dx2y2 Ryd( 3d) 0.00113 2.35399 81 C 8 dz2 Ryd( 3d) 0.00067 2.15375 82 C 9 s Cor( 1s) 1.99999 -10.17516 83 C 9 s Val( 2s) 1.10601 -0.17482 84 C 9 s Ryd( 3s) 0.00029 1.35102 85 C 9 s Ryd( 4s) 0.00001 4.18236 86 C 9 px Val( 2p) 1.11793 -0.04894 87 C 9 px Ryd( 3p) 0.00080 0.55563 88 C 9 py Val( 2p) 1.23811 -0.07330 89 C 9 py Ryd( 3p) 0.00221 0.67279 90 C 9 pz Val( 2p) 1.23132 -0.07577 91 C 9 pz Ryd( 3p) 0.00025 0.63556 92 C 9 dxy Ryd( 3d) 0.00037 1.96497 93 C 9 dxz Ryd( 3d) 0.00110 2.07407 94 C 9 dyz Ryd( 3d) 0.00077 1.97051 95 C 9 dx2y2 Ryd( 3d) 0.00113 2.23961 96 C 9 dz2 Ryd( 3d) 0.00079 2.04577 97 H 10 s Val( 1s) 0.76004 0.10119 98 H 10 s Ryd( 2s) 0.00105 0.66579 99 H 11 s Val( 1s) 0.75940 0.10092 100 H 11 s Ryd( 2s) 0.00102 0.66576 101 H 12 s Val( 1s) 0.76994 0.10846 102 H 12 s Ryd( 2s) 0.00075 0.72238 103 H 13 s Val( 1s) 0.78156 0.10913 104 H 13 s Ryd( 2s) 0.00145 0.64911 105 H 14 s Val( 1s) 0.76477 0.10271 106 H 14 s Ryd( 2s) 0.00188 0.68395 107 H 15 s Val( 1s) 0.76276 0.11150 108 H 15 s Ryd( 2s) 0.00145 0.69181 109 H 16 s Val( 1s) 0.76628 0.10734 110 H 16 s Ryd( 2s) 0.00088 0.66093 111 H 17 s Val( 1s) 0.77435 0.10461 112 H 17 s Ryd( 2s) 0.00084 0.70246 113 H 18 s Val( 1s) 0.76895 0.10852 114 H 18 s Ryd( 2s) 0.00123 0.66662 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.67568 1.99999 4.66786 0.00782 6.67568 C 2 -0.47015 1.99999 4.45890 0.01125 6.47015 C 3 -0.02267 2.00000 4.00862 0.01406 6.02267 C 4 -0.69947 1.99999 4.69164 0.00784 6.69947 H 5 0.23552 0.00000 0.76379 0.00069 0.76448 H 6 0.23820 0.00000 0.76080 0.00099 0.76180 H 7 0.23662 0.00000 0.76213 0.00125 0.76338 C 8 -0.22270 2.00000 4.21035 0.01235 6.22270 C 9 -0.70108 1.99999 4.69337 0.00772 6.70108 H 10 0.23891 0.00000 0.76004 0.00105 0.76109 H 11 0.23958 0.00000 0.75940 0.00102 0.76042 H 12 0.22930 0.00000 0.76994 0.00075 0.77070 H 13 0.21699 0.00000 0.78156 0.00145 0.78301 H 14 0.23335 0.00000 0.76477 0.00188 0.76665 H 15 0.23579 0.00000 0.76276 0.00145 0.76421 H 16 0.23284 0.00000 0.76628 0.00088 0.76716 H 17 0.22481 0.00000 0.77435 0.00084 0.77519 H 18 0.22982 0.00000 0.76895 0.00123 0.77018 ==================================================================== * Total * 0.00000 11.99997 35.92551 0.07452 48.00000 Natural Population --------------------------------------------------------- Core 11.99997 ( 99.9998% of 12) Valence 35.92551 ( 99.7931% of 36) Natural Minimal Basis 47.92548 ( 99.8447% of 48) Natural Rydberg Basis 0.07452 ( 0.1553% of 48) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 1.11)2p( 3.56) C 2 [core]2s( 1.04)2p( 3.42)3p( 0.01) C 3 [core]2s( 0.90)2p( 3.11)3p( 0.01) C 4 [core]2s( 1.10)2p( 3.59) H 5 1s( 0.76) H 6 1s( 0.76) H 7 1s( 0.76) C 8 [core]2s( 0.96)2p( 3.25)3p( 0.01) C 9 [core]2s( 1.11)2p( 3.59) H 10 1s( 0.76) H 11 1s( 0.76) H 12 1s( 0.77) H 13 1s( 0.78) H 14 1s( 0.76) H 15 1s( 0.76) H 16 1s( 0.77) H 17 1s( 0.77) H 18 1s( 0.77) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 47.66891 0.33109 6 18 0 0 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 11.99997 (100.000% of 12) Valence Lewis 35.66894 ( 99.080% of 36) ================== ============================= Total Lewis 47.66891 ( 99.310% of 48) ----------------------------------------------------- Valence non-Lewis 0.28181 ( 0.587% of 48) Rydberg non-Lewis 0.04928 ( 0.103% of 48) ================== ============================= Total non-Lewis 0.33109 ( 0.690% of 48) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (1.99999) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99999) CR ( 1) C 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (2.00000) CR ( 1) C 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99999) CR ( 1) C 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (2.00000) CR ( 1) C 8 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.99999) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.98402) BD ( 1) C 1- C 2 ( 49.56%) 0.7040* C 1 s( 28.35%)p 2.53( 71.60%)d 0.00( 0.05%) 0.0000 0.5323 -0.0086 -0.0033 -0.5753 0.0038 -0.0592 -0.0053 -0.6176 -0.0101 0.0016 0.0193 0.0018 0.0090 0.0067 ( 50.44%) 0.7102* C 2 s( 26.66%)p 2.75( 73.29%)d 0.00( 0.05%) 0.0000 0.5162 -0.0127 -0.0015 0.5715 0.0179 0.0764 -0.0098 0.6325 0.0046 0.0027 0.0180 0.0035 0.0078 0.0074 8. (1.98952) BD ( 1) C 1- H 16 ( 61.64%) 0.7851* C 1 s( 23.87%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 0.4885 0.0008 0.0009 0.7539 0.0001 -0.3617 0.0045 -0.2471 0.0115 -0.0180 -0.0129 0.0065 0.0146 -0.0108 ( 38.36%) 0.6193* H 16 s(100.00%) 1.0000 0.0006 9. (1.99143) BD ( 1) C 1- H 17 ( 61.35%) 0.7832* C 1 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 0.4889 0.0027 0.0010 0.1500 0.0115 0.8348 -0.0048 0.2012 0.0086 0.0083 0.0023 0.0110 -0.0228 -0.0126 ( 38.65%) 0.6217* H 17 s(100.00%) 1.0000 0.0008 10. (1.99150) BD ( 1) C 1- H 18 ( 61.63%) 0.7850* C 1 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 0.4886 0.0033 0.0010 -0.2772 0.0127 -0.4093 0.0027 0.7182 0.0048 0.0080 -0.0135 -0.0195 -0.0027 0.0151 ( 38.37%) 0.6195* H 18 s(100.00%) 1.0000 0.0014 11. (1.97601) BD ( 1) C 2- C 3 ( 49.96%) 0.7069* C 2 s( 28.16%)p 2.55( 71.79%)d 0.00( 0.06%) 0.0000 0.5306 -0.0055 -0.0017 -0.7534 -0.0049 0.3266 -0.0012 0.2085 -0.0108 -0.0143 -0.0091 0.0041 0.0129 -0.0093 ( 50.04%) 0.7074* C 3 s( 30.73%)p 2.25( 69.22%)d 0.00( 0.05%) 0.0000 0.5542 0.0086 0.0014 0.7464 -0.0123 -0.3126 -0.0002 -0.1930 -0.0053 -0.0114 -0.0082 0.0038 0.0111 -0.0126 12. (1.97570) BD ( 1) C 2- H 14 ( 61.81%) 0.7862* C 2 s( 22.22%)p 3.50( 77.69%)d 0.00( 0.09%) 0.0000 0.4713 0.0085 0.0014 0.3114 -0.0028 0.4098 -0.0193 -0.7152 -0.0048 0.0083 -0.0140 -0.0205 -0.0028 0.0135 ( 38.19%) 0.6180* H 14 s(100.00%) 1.0000 0.0035 13. (1.98200) BD ( 1) C 2- H 15 ( 61.88%) 0.7866* C 2 s( 22.96%)p 3.35( 76.96%)d 0.00( 0.08%) 0.0000 0.4791 0.0068 0.0014 -0.0879 0.0095 -0.8473 0.0131 -0.2087 -0.0115 0.0053 0.0013 0.0113 -0.0230 -0.0126 ( 38.12%) 0.6174* H 15 s(100.00%) 1.0000 0.0021 14. (1.98258) BD ( 1) C 3- C 4 ( 49.90%) 0.7064* C 3 s( 30.65%)p 2.26( 69.30%)d 0.00( 0.05%) 0.0000 0.5536 0.0034 0.0012 -0.0385 -0.0037 0.8249 0.0025 0.1050 -0.0011 -0.0006 -0.0013 0.0050 -0.0173 -0.0131 ( 50.10%) 0.7078* C 4 s( 29.15%)p 2.43( 70.79%)d 0.00( 0.06%) 0.0000 0.5399 -0.0071 -0.0030 0.0140 -0.0031 -0.8361 -0.0022 -0.0930 -0.0007 -0.0012 0.0000 0.0045 -0.0206 -0.0111 15. (1.98291) BD ( 1) C 3- C 8 ( 50.64%) 0.7116* C 3 s( 38.55%)p 1.59( 61.39%)d 0.00( 0.05%) 0.0000 0.6208 -0.0121 -0.0024 -0.6317 -0.0157 -0.4562 -0.0136 0.0794 0.0027 0.0182 -0.0039 -0.0021 0.0056 -0.0125 ( 49.36%) 0.7026* C 8 s( 39.93%)p 1.50( 60.00%)d 0.00( 0.07%) 0.0000 0.6318 -0.0113 -0.0024 0.5962 0.0167 0.4894 0.0067 -0.0686 -0.0037 0.0210 -0.0037 -0.0018 0.0040 -0.0147 16. (1.94488) BD ( 2) C 3- C 8 ( 49.28%) 0.7020* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0006 0.0034 0.0002 0.2038 -0.0084 -0.1138 0.0027 0.9718 -0.0198 -0.0012 -0.0203 -0.0162 -0.0061 0.0041 ( 50.72%) 0.7122* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0010 0.0009 -0.0002 0.2071 -0.0052 -0.1149 0.0018 0.9710 -0.0204 0.0011 0.0193 0.0164 0.0060 -0.0039 17. (1.98948) BD ( 1) C 4- H 5 ( 61.81%) 0.7862* C 4 s( 24.45%)p 3.09( 75.47%)d 0.00( 0.08%) 0.0000 0.4945 -0.0008 0.0009 -0.8075 0.0095 0.2906 0.0119 0.1335 -0.0007 -0.0149 -0.0071 0.0028 0.0184 -0.0137 ( 38.19%) 0.6179* H 5 s(100.00%) 1.0000 0.0005 18. (1.98066) BD ( 1) C 4- H 6 ( 61.91%) 0.7868* C 4 s( 23.26%)p 3.30( 76.66%)d 0.00( 0.08%) 0.0000 0.4823 0.0031 0.0009 0.4952 -0.0075 0.2439 0.0130 0.6794 0.0024 0.0074 0.0229 0.0097 0.0063 0.0110 ( 38.09%) 0.6172* H 6 s(100.00%) 1.0000 0.0016 19. (1.98209) BD ( 1) C 4- H 7 ( 61.86%) 0.7865* C 4 s( 23.11%)p 3.32( 76.81%)d 0.00( 0.08%) 0.0000 0.4807 0.0033 0.0009 0.3181 -0.0079 0.3949 0.0124 -0.7147 0.0032 0.0083 -0.0162 -0.0170 -0.0014 0.0148 ( 38.14%) 0.6176* H 7 s(100.00%) 1.0000 0.0020 20. (1.98787) BD ( 1) C 8- C 9 ( 49.55%) 0.7039* C 8 s( 32.99%)p 2.03( 66.96%)d 0.00( 0.05%) 0.0000 0.5743 -0.0078 0.0011 -0.7653 -0.0153 0.2178 -0.0158 0.1896 0.0019 -0.0092 -0.0094 0.0031 0.0144 -0.0123 ( 50.45%) 0.7103* C 9 s( 29.10%)p 2.43( 70.84%)d 0.00( 0.06%) 0.0000 0.5393 -0.0129 -0.0002 0.7980 0.0065 -0.1838 -0.0093 -0.1943 -0.0027 -0.0088 -0.0088 0.0020 0.0174 -0.0097 21. (1.97701) BD ( 1) C 8- H 13 ( 60.95%) 0.7807* C 8 s( 27.06%)p 2.69( 72.86%)d 0.00( 0.09%) 0.0000 0.5199 0.0171 0.0012 0.1213 -0.0084 -0.8356 0.0072 -0.1243 0.0024 -0.0074 -0.0023 0.0077 -0.0223 -0.0162 ( 39.05%) 0.6249* H 13 s(100.00%) 1.0000 0.0027 22. (1.98115) BD ( 1) C 9- H 10 ( 61.94%) 0.7870* C 9 s( 23.30%)p 3.29( 76.61%)d 0.00( 0.08%) 0.0000 0.4827 0.0041 0.0000 -0.5410 -0.0058 -0.2622 0.0081 -0.6360 0.0052 0.0095 0.0217 0.0121 0.0068 0.0087 ( 38.06%) 0.6169* H 10 s(100.00%) 1.0000 0.0015 23. (1.98031) BD ( 1) C 9- H 11 ( 61.96%) 0.7871* C 9 s( 23.28%)p 3.29( 76.64%)d 0.00( 0.08%) 0.0000 0.4825 0.0042 0.0000 -0.2397 -0.0070 -0.4064 0.0086 0.7373 -0.0006 0.0059 -0.0107 -0.0205 -0.0039 0.0156 ( 38.04%) 0.6168* H 11 s(100.00%) 1.0000 0.0014 24. (1.98982) BD ( 1) C 9- H 12 ( 61.56%) 0.7846* C 9 s( 24.33%)p 3.11( 75.59%)d 0.00( 0.08%) 0.0000 0.4932 0.0027 0.0002 -0.1083 -0.0139 0.8550 -0.0059 0.1136 0.0024 -0.0058 -0.0011 0.0065 -0.0231 -0.0141 ( 38.44%) 0.6200* H 12 s(100.00%) 1.0000 0.0009 ---------------- non-Lewis ---------------------------------------------------- 25. (0.01161) BD*( 1) C 1- C 2 ( 50.44%) 0.7102* C 1 s( 28.35%)p 2.53( 71.60%)d 0.00( 0.05%) 0.0000 0.5323 -0.0086 -0.0033 -0.5753 0.0038 -0.0592 -0.0053 -0.6176 -0.0101 0.0016 0.0193 0.0018 0.0090 0.0067 ( 49.56%) -0.7040* C 2 s( 26.66%)p 2.75( 73.29%)d 0.00( 0.05%) 0.0000 0.5162 -0.0127 -0.0015 0.5715 0.0179 0.0764 -0.0098 0.6325 0.0046 0.0027 0.0180 0.0035 0.0078 0.0074 26. (0.00514) BD*( 1) C 1- H 16 ( 38.36%) 0.6193* C 1 s( 23.87%)p 3.19( 76.05%)d 0.00( 0.09%) 0.0000 -0.4885 -0.0008 -0.0009 -0.7539 -0.0001 0.3617 -0.0045 0.2471 -0.0115 0.0180 0.0129 -0.0065 -0.0146 0.0108 ( 61.64%) -0.7851* H 16 s(100.00%) -1.0000 -0.0006 27. (0.00751) BD*( 1) C 1- H 17 ( 38.65%) 0.6217* C 1 s( 23.90%)p 3.18( 76.01%)d 0.00( 0.09%) 0.0000 -0.4889 -0.0027 -0.0010 -0.1500 -0.0115 -0.8348 0.0048 -0.2012 -0.0086 -0.0083 -0.0023 -0.0110 0.0228 0.0126 ( 61.35%) -0.7832* H 17 s(100.00%) -1.0000 -0.0008 28. (0.00764) BD*( 1) C 1- H 18 ( 38.37%) 0.6195* C 1 s( 23.87%)p 3.19( 76.04%)d 0.00( 0.09%) 0.0000 -0.4886 -0.0033 -0.0010 0.2772 -0.0127 0.4093 -0.0027 -0.7182 -0.0048 -0.0080 0.0135 0.0195 0.0027 -0.0151 ( 61.63%) -0.7850* H 18 s(100.00%) -1.0000 -0.0014 29. (0.02272) BD*( 1) C 2- C 3 ( 50.04%) 0.7074* C 2 s( 28.16%)p 2.55( 71.79%)d 0.00( 0.06%) 0.0000 -0.5306 0.0055 0.0017 0.7534 0.0049 -0.3266 0.0012 -0.2085 0.0108 0.0143 0.0091 -0.0041 -0.0129 0.0093 ( 49.96%) -0.7069* C 3 s( 30.73%)p 2.25( 69.22%)d 0.00( 0.05%) 0.0000 -0.5542 -0.0086 -0.0014 -0.7464 0.0123 0.3126 0.0002 0.1930 0.0053 0.0114 0.0082 -0.0038 -0.0111 0.0126 30. (0.01657) BD*( 1) C 2- H 14 ( 38.19%) 0.6180* C 2 s( 22.22%)p 3.50( 77.69%)d 0.00( 0.09%) 0.0000 -0.4713 -0.0085 -0.0014 -0.3114 0.0028 -0.4098 0.0193 0.7152 0.0048 -0.0083 0.0140 0.0205 0.0028 -0.0135 ( 61.81%) -0.7862* H 14 s(100.00%) -1.0000 -0.0035 31. (0.01170) BD*( 1) C 2- H 15 ( 38.12%) 0.6174* C 2 s( 22.96%)p 3.35( 76.96%)d 0.00( 0.08%) 0.0000 -0.4791 -0.0068 -0.0014 0.0879 -0.0095 0.8473 -0.0131 0.2087 0.0115 -0.0053 -0.0013 -0.0113 0.0230 0.0126 ( 61.88%) -0.7866* H 15 s(100.00%) -1.0000 -0.0021 32. (0.02089) BD*( 1) C 3- C 4 ( 50.10%) 0.7078* C 3 s( 30.65%)p 2.26( 69.30%)d 0.00( 0.05%) 0.0000 0.5536 0.0034 0.0012 -0.0385 -0.0037 0.8249 0.0025 0.1050 -0.0011 -0.0006 -0.0013 0.0050 -0.0173 -0.0131 ( 49.90%) -0.7064* C 4 s( 29.15%)p 2.43( 70.79%)d 0.00( 0.06%) 0.0000 0.5399 -0.0071 -0.0030 0.0140 -0.0031 -0.8361 -0.0022 -0.0930 -0.0007 -0.0012 0.0000 0.0045 -0.0206 -0.0111 33. (0.01822) BD*( 1) C 3- C 8 ( 49.36%) 0.7026* C 3 s( 38.55%)p 1.59( 61.39%)d 0.00( 0.05%) 0.0000 -0.6208 0.0121 0.0024 0.6317 0.0157 0.4562 0.0136 -0.0794 -0.0027 -0.0182 0.0039 0.0021 -0.0056 0.0125 ( 50.64%) -0.7116* C 8 s( 39.93%)p 1.50( 60.00%)d 0.00( 0.07%) 0.0000 -0.6318 0.0113 0.0024 -0.5962 -0.0167 -0.4894 -0.0067 0.0686 0.0037 -0.0210 0.0037 0.0018 -0.0040 0.0147 34. (0.07892) BD*( 2) C 3- C 8 ( 50.72%) 0.7122* C 3 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0006 0.0034 0.0002 0.2038 -0.0084 -0.1138 0.0027 0.9718 -0.0198 -0.0012 -0.0203 -0.0162 -0.0061 0.0041 ( 49.28%) -0.7020* C 8 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 -0.0010 0.0009 -0.0002 0.2071 -0.0052 -0.1149 0.0018 0.9710 -0.0204 0.0011 0.0193 0.0164 0.0060 -0.0039 35. (0.00663) BD*( 1) C 4- H 5 ( 38.19%) 0.6179* C 4 s( 24.45%)p 3.09( 75.47%)d 0.00( 0.08%) 0.0000 -0.4945 0.0008 -0.0009 0.8075 -0.0095 -0.2906 -0.0119 -0.1335 0.0007 0.0149 0.0071 -0.0028 -0.0184 0.0137 ( 61.81%) -0.7862* H 5 s(100.00%) -1.0000 -0.0005 36. (0.01031) BD*( 1) C 4- H 6 ( 38.09%) 0.6172* C 4 s( 23.26%)p 3.30( 76.66%)d 0.00( 0.08%) 0.0000 -0.4823 -0.0031 -0.0009 -0.4952 0.0075 -0.2439 -0.0130 -0.6794 -0.0024 -0.0074 -0.0229 -0.0097 -0.0063 -0.0110 ( 61.91%) -0.7868* H 6 s(100.00%) -1.0000 -0.0016 37. (0.00994) BD*( 1) C 4- H 7 ( 38.14%) 0.6176* C 4 s( 23.11%)p 3.32( 76.81%)d 0.00( 0.08%) 0.0000 -0.4807 -0.0033 -0.0009 -0.3181 0.0079 -0.3949 -0.0124 0.7147 -0.0032 -0.0083 0.0162 0.0170 0.0014 -0.0148 ( 61.86%) -0.7865* H 7 s(100.00%) -1.0000 -0.0020 38. (0.01077) BD*( 1) C 8- C 9 ( 50.45%) 0.7103* C 8 s( 32.99%)p 2.03( 66.96%)d 0.00( 0.05%) 0.0000 0.5743 -0.0078 0.0011 -0.7653 -0.0153 0.2178 -0.0158 0.1896 0.0019 -0.0092 -0.0094 0.0031 0.0144 -0.0123 ( 49.55%) -0.7039* C 9 s( 29.10%)p 2.43( 70.84%)d 0.00( 0.06%) 0.0000 0.5393 -0.0129 -0.0002 0.7980 0.0065 -0.1838 -0.0093 -0.1943 -0.0027 -0.0088 -0.0088 0.0020 0.0174 -0.0097 39. (0.01568) BD*( 1) C 8- H 13 ( 39.05%) 0.6249* C 8 s( 27.06%)p 2.69( 72.86%)d 0.00( 0.09%) 0.0000 -0.5199 -0.0171 -0.0012 -0.1213 0.0084 0.8356 -0.0072 0.1243 -0.0024 0.0074 0.0023 -0.0077 0.0223 0.0162 ( 60.95%) -0.7807* H 13 s(100.00%) -1.0000 -0.0027 40. (0.00975) BD*( 1) C 9- H 10 ( 38.06%) 0.6169* C 9 s( 23.30%)p 3.29( 76.61%)d 0.00( 0.08%) 0.0000 -0.4827 -0.0041 0.0000 0.5410 0.0058 0.2622 -0.0081 0.6360 -0.0052 -0.0095 -0.0217 -0.0121 -0.0068 -0.0087 ( 61.94%) -0.7870* H 10 s(100.00%) -1.0000 -0.0015 41. (0.00973) BD*( 1) C 9- H 11 ( 38.04%) 0.6168* C 9 s( 23.28%)p 3.29( 76.64%)d 0.00( 0.08%) 0.0000 -0.4825 -0.0042 0.0000 0.2397 0.0070 0.4064 -0.0086 -0.7373 0.0006 -0.0059 0.0107 0.0205 0.0039 -0.0156 ( 61.96%) -0.7871* H 11 s(100.00%) -1.0000 -0.0014 42. (0.00810) BD*( 1) C 9- H 12 ( 38.44%) 0.6200* C 9 s( 24.33%)p 3.11( 75.59%)d 0.00( 0.08%) 0.0000 -0.4932 -0.0027 -0.0002 0.1083 0.0139 -0.8550 0.0059 -0.1136 -0.0024 0.0058 0.0011 -0.0065 0.0231 0.0141 ( 61.56%) -0.7846* H 12 s(100.00%) -1.0000 -0.0009 43. (0.00171) RY ( 1) C 1 s( 2.60%)p32.59( 84.61%)d 4.93( 12.79%) 0.0000 -0.0072 0.1609 -0.0038 0.0172 0.7627 -0.0041 -0.1104 -0.0101 -0.5018 0.0823 -0.0157 -0.0312 -0.1899 0.2896 44. (0.00127) RY ( 2) C 1 s( 0.14%)p99.99( 79.67%)d99.99( 20.20%) 0.0000 -0.0022 0.0370 0.0012 0.0004 -0.0192 -0.0185 -0.8803 0.0037 0.1447 0.2331 0.0523 0.3245 -0.1175 -0.1605 45. (0.00018) RY ( 3) C 1 s( 89.05%)p 0.03( 2.39%)d 0.10( 8.56%) 0.0000 0.0006 0.9219 -0.2016 -0.0060 -0.0027 -0.0005 0.0548 -0.0011 0.1444 -0.0528 0.2187 -0.0254 0.1414 -0.1196 46. (0.00012) RY ( 4) C 1 s( 4.01%)p20.55( 82.41%)d 3.39( 13.58%) 0.0000 -0.0106 -0.0237 0.1985 -0.0050 0.4032 -0.0088 0.1881 -0.0167 0.7911 0.1329 0.0397 0.0741 -0.2755 0.1877 47. (0.00002) RY ( 5) C 1 s( 3.35%)p 7.82( 26.16%)d21.06( 70.49%) 48. (0.00000) RY ( 6) C 1 s( 5.86%)p 0.11( 0.63%)d15.95( 93.50%) 49. (0.00000) RY ( 7) C 1 s( 2.84%)p 0.40( 1.15%)d33.75( 96.01%) 50. (0.00000) RY ( 8) C 1 s( 29.84%)p 0.10( 3.11%)d 2.25( 67.05%) 51. (0.00000) RY ( 9) C 1 s( 60.91%)p 0.09( 5.23%)d 0.56( 33.86%) 52. (0.00000) RY (10) C 1 s( 1.41%)p10.59( 14.94%)d59.31( 83.65%) 53. (0.00446) RY ( 1) C 2 s( 0.00%)p 1.00( 94.56%)d 0.06( 5.44%) 0.0000 0.0019 0.0053 -0.0042 0.0094 0.3925 0.0292 0.8774 -0.0091 -0.1439 -0.0449 0.0501 0.1415 -0.1399 -0.1012 54. (0.00103) RY ( 2) C 2 s( 7.24%)p 7.13( 51.61%)d 5.69( 41.15%) 0.0000 0.0117 0.2688 -0.0014 0.0013 -0.5482 0.0035 0.3026 0.0200 0.3516 0.1912 -0.3233 0.0728 -0.3615 0.3667 55. (0.00044) RY ( 3) C 2 s( 13.40%)p 4.51( 60.42%)d 1.95( 26.17%) 0.0000 -0.0001 0.3434 -0.1270 -0.0148 0.5606 -0.0057 -0.1296 0.0011 0.5224 -0.3431 -0.0448 -0.2360 -0.1056 0.2743 56. (0.00035) RY ( 4) C 2 s( 23.49%)p 1.08( 25.40%)d 2.18( 51.11%) 0.0000 -0.0080 0.4808 -0.0607 0.0092 0.2366 0.0006 -0.1557 0.0174 -0.4164 0.1655 -0.6466 0.2209 0.1159 -0.0580 57. (0.00020) RY ( 5) C 2 s( 28.82%)p 0.06( 1.82%)d 2.41( 69.36%) 0.0000 0.0024 0.5023 -0.1895 -0.0121 0.0419 0.0123 -0.0566 -0.0073 0.1135 0.4652 0.5992 0.3251 0.1011 -0.0472 58. (0.00009) RY ( 6) C 2 s( 13.58%)p 2.77( 37.64%)d 3.59( 48.78%) 59. (0.00003) RY ( 7) C 2 s( 31.76%)p 0.54( 17.19%)d 1.61( 51.04%) 60. (0.00001) RY ( 8) C 2 s( 15.69%)p 0.05( 0.71%)d 5.33( 83.60%) 61. (0.00000) RY ( 9) C 2 s( 9.36%)p 0.72( 6.76%)d 8.96( 83.88%) 62. (0.00000) RY (10) C 2 s( 56.65%)p 0.07( 4.16%)d 0.69( 39.19%) 63. (0.00396) RY ( 1) C 3 s( 0.29%)p99.99( 91.13%)d29.34( 8.58%) 0.0000 -0.0101 0.0531 -0.0024 -0.0135 -0.7258 0.0064 0.5503 -0.0150 -0.2850 -0.1183 -0.2000 -0.0768 0.1576 0.0327 64. (0.00352) RY ( 2) C 3 s( 0.46%)p99.99( 90.08%)d20.64( 9.46%) 0.0000 -0.0059 0.0669 -0.0083 -0.0046 -0.0418 0.0026 -0.4927 -0.0214 -0.8098 0.0065 -0.1660 -0.1137 -0.2303 0.0318 65. (0.00261) RY ( 3) C 3 s( 5.21%)p16.99( 88.52%)d 1.20( 6.27%) 0.0000 0.0154 0.2261 0.0271 -0.0082 0.6225 -0.0087 0.6114 -0.0072 -0.3517 0.1961 -0.0681 -0.1352 0.0073 0.0364 66. (0.00052) RY ( 4) C 3 s( 73.25%)p 0.01( 0.96%)d 0.35( 25.78%) 0.0000 -0.0021 0.8523 -0.0784 -0.0155 -0.0488 -0.0107 -0.0414 0.0069 0.0717 -0.2438 0.0416 0.4077 -0.1540 -0.0819 67. (0.00028) RY ( 5) C 3 s( 11.46%)p 0.48( 5.53%)d 7.25( 83.01%) 0.0000 -0.0043 0.2646 -0.2111 0.0101 -0.1149 0.0163 -0.2024 0.0012 0.0273 0.7148 -0.0978 0.0373 0.5351 0.1480 68. (0.00019) RY ( 6) C 3 s( 10.44%)p 0.10( 1.01%)d 8.48( 88.54%) 0.0000 -0.0025 0.2400 -0.2164 -0.0050 0.0060 0.0058 -0.0996 0.0001 0.0105 -0.2414 0.3380 -0.6971 0.2952 -0.3740 69. (0.00008) RY ( 7) C 3 s( 3.10%)p 2.82( 8.74%)d28.47( 88.16%) 70. (0.00003) RY ( 8) C 3 s( 47.07%)p 0.11( 5.16%)d 1.01( 47.77%) 71. (0.00003) RY ( 9) C 3 s( 47.63%)p 0.19( 8.91%)d 0.91( 43.46%) 72. (0.00000) RY (10) C 3 s( 1.16%)p 0.09( 0.10%)d84.87( 98.73%) 73. (0.00238) RY ( 1) C 4 s( 0.28%)p99.99( 92.20%)d26.67( 7.52%) 0.0000 -0.0045 0.0528 -0.0038 -0.0205 -0.9413 -0.0003 0.0134 0.0036 0.1880 0.2557 0.0414 -0.0612 -0.0606 0.0261 74. (0.00055) RY ( 2) C 4 s( 0.31%)p92.68( 28.86%)d99.99( 70.83%) 0.0000 -0.0016 0.0557 -0.0029 0.0044 0.1104 -0.0047 0.0736 0.0212 0.5201 -0.1519 -0.2469 -0.7755 -0.1079 -0.1055 75. (0.00036) RY ( 3) C 4 s( 26.65%)p 2.65( 70.50%)d 0.11( 2.85%) 0.0000 -0.0136 0.5110 -0.0717 -0.0028 0.0170 -0.0126 0.8390 -0.0039 -0.0249 -0.0748 0.0375 0.1096 -0.0828 0.0514 76. (0.00005) RY ( 4) C 4 s( 61.85%)p 0.48( 29.49%)d 0.14( 8.65%) 77. (0.00002) RY ( 5) C 4 s( 9.73%)p 4.44( 43.22%)d 4.83( 47.04%) 78. (0.00001) RY ( 6) C 4 s( 15.33%)p 0.38( 5.85%)d 5.14( 78.82%) 79. (0.00000) RY ( 7) C 4 s( 25.10%)p 0.11( 2.77%)d 2.87( 72.13%) 80. (0.00000) RY ( 8) C 4 s( 30.45%)p 0.35( 10.76%)d 1.93( 58.80%) 81. (0.00000) RY ( 9) C 4 s( 29.26%)p 0.51( 14.92%)d 1.91( 55.81%) 82. (0.00000) RY (10) C 4 s( 1.06%)p 1.61( 1.70%)d91.93( 97.24%) 83. (0.00069) RY ( 1) H 5 s(100.00%) -0.0005 1.0000 84. (0.00100) RY ( 1) H 6 s(100.00%) -0.0016 1.0000 85. (0.00125) RY ( 1) H 7 s(100.00%) -0.0020 1.0000 86. (0.00447) RY ( 1) C 8 s( 1.21%)p75.51( 91.33%)d 6.17( 7.46%) 0.0000 0.0000 0.1089 -0.0154 -0.0098 -0.3680 0.0198 0.8731 0.0031 0.1228 -0.0313 0.0548 0.0447 -0.2612 -0.0210 87. (0.00180) RY ( 2) C 8 s( 0.01%)p 1.00( 85.00%)d 0.18( 14.99%) 0.0000 0.0005 -0.0021 0.0072 0.0057 0.2058 -0.0021 -0.0419 0.0277 0.8973 0.0051 -0.3479 -0.0641 -0.1036 0.1184 88. (0.00124) RY ( 3) C 8 s( 3.54%)p25.41( 89.95%)d 1.84( 6.51%) 0.0000 -0.0019 0.1877 -0.0131 0.0201 -0.8493 0.0076 -0.3854 -0.0031 0.1709 0.2419 0.0044 -0.0679 0.0249 0.0360 89. (0.00019) RY ( 4) C 8 s( 32.23%)p 0.05( 1.77%)d 2.05( 66.00%) 0.0000 -0.0004 0.5665 -0.0364 0.0179 -0.0601 0.0237 -0.1147 -0.0022 -0.0004 -0.7697 -0.1271 0.1880 0.0476 -0.1176 90. (0.00009) RY ( 5) C 8 s( 55.09%)p 0.12( 6.79%)d 0.69( 38.12%) 91. (0.00007) RY ( 6) C 8 s( 21.16%)p 0.56( 11.88%)d 3.16( 66.96%) 92. (0.00003) RY ( 7) C 8 s( 26.87%)p 0.32( 8.63%)d 2.40( 64.50%) 93. (0.00001) RY ( 8) C 8 s( 21.24%)p 0.09( 1.86%)d 3.62( 76.89%) 94. (0.00000) RY ( 9) C 8 s( 11.26%)p 0.14( 1.61%)d 7.74( 87.13%) 95. (0.00000) RY (10) C 8 s( 27.42%)p 0.05( 1.44%)d 2.59( 71.14%) 96. (0.00225) RY ( 1) C 9 s( 0.02%)p99.99( 93.26%)d99.99( 6.72%) 0.0000 0.0023 -0.0100 0.0115 0.0105 0.2539 0.0171 0.9296 -0.0002 0.0602 0.1914 0.0052 -0.0654 0.1575 0.0378 97. (0.00063) RY ( 2) C 9 s( 0.03%)p99.99( 29.83%)d99.99( 70.14%) 0.0000 -0.0004 0.0181 -0.0003 0.0060 0.0661 -0.0031 -0.0521 0.0223 0.5391 -0.0870 0.7581 0.0496 0.1682 -0.2971 98. (0.00042) RY ( 3) C 9 s( 17.45%)p 4.61( 80.41%)d 0.12( 2.13%) 0.0000 -0.0078 0.4177 -0.0050 0.0179 -0.8396 -0.0087 0.2586 -0.0062 0.1787 -0.1221 -0.0539 0.0315 -0.0497 -0.0070 99. (0.00003) RY ( 4) C 9 s( 29.00%)p 0.14( 3.99%)d 2.31( 67.01%) 100. (0.00001) RY ( 5) C 9 s( 3.69%)p17.29( 63.79%)d 8.81( 32.52%) 101. (0.00001) RY ( 6) C 9 s( 38.95%)p 0.40( 15.68%)d 1.17( 45.38%) 102. (0.00000) RY ( 7) C 9 s( 40.20%)p 0.11( 4.58%)d 1.37( 55.21%) 103. (0.00000) RY ( 8) C 9 s( 52.15%)p 0.05( 2.78%)d 0.86( 45.07%) 104. (0.00000) RY ( 9) C 9 s( 1.06%)p 4.44( 4.69%)d89.16( 94.25%) 105. (0.00000) RY (10) C 9 s( 17.44%)p 0.07( 1.30%)d 4.66( 81.26%) 106. (0.00105) RY ( 1) H 10 s(100.00%) -0.0015 1.0000 107. (0.00103) RY ( 1) H 11 s(100.00%) -0.0014 1.0000 108. (0.00075) RY ( 1) H 12 s(100.00%) -0.0009 1.0000 109. (0.00145) RY ( 1) H 13 s(100.00%) -0.0027 1.0000 110. (0.00189) RY ( 1) H 14 s(100.00%) -0.0035 1.0000 111. (0.00145) RY ( 1) H 15 s(100.00%) -0.0021 1.0000 112. (0.00088) RY ( 1) H 16 s(100.00%) -0.0006 1.0000 113. (0.00084) RY ( 1) H 17 s(100.00%) -0.0008 1.0000 114. (0.00123) RY ( 1) H 18 s(100.00%) -0.0014 1.0000 NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 11. BD ( 1) C 2- C 3 76.6 157.1 -- -- -- 104.0 336.0 1.2 14. BD ( 1) C 3- C 4 83.3 91.6 82.8 93.2 1.7 -- -- -- 15. BD ( 1) C 3- C 8 84.5 217.4 -- -- -- 95.2 39.1 1.7 16. BD ( 2) C 3- C 8 84.5 217.4 13.1 326.5 88.9 14.2 334.4 89.0 20. BD ( 1) C 8- C 9 76.6 166.0 76.6 164.1 1.9 -- -- -- SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 7. BD ( 1) C 1- C 2 29. BD*( 1) C 2- C 3 0.55 0.93 0.020 7. BD ( 1) C 1- C 2 33. BD*( 1) C 3- C 8 0.77 1.20 0.027 7. BD ( 1) C 1- C 2 34. BD*( 2) C 3- C 8 2.59 0.58 0.035 7. BD ( 1) C 1- C 2 64. RY ( 2) C 3 1.12 1.50 0.037 8. BD ( 1) C 1- H 16 29. BD*( 1) C 2- C 3 2.93 0.89 0.046 9. BD ( 1) C 1- H 17 31. BD*( 1) C 2- H 15 2.21 0.92 0.040 9. BD ( 1) C 1- H 17 53. RY ( 1) C 2 0.51 1.47 0.024 10. BD ( 1) C 1- H 18 30. BD*( 1) C 2- H 14 2.31 0.91 0.041 10. BD ( 1) C 1- H 18 53. RY ( 1) C 2 0.65 1.46 0.028 11. BD ( 1) C 2- C 3 26. BD*( 1) C 1- H 16 1.26 0.97 0.031 11. BD ( 1) C 2- C 3 33. BD*( 1) C 3- C 8 1.90 1.21 0.043 11. BD ( 1) C 2- C 3 35. BD*( 1) C 4- H 5 1.19 0.98 0.030 11. BD ( 1) C 2- C 3 38. BD*( 1) C 8- C 9 3.75 0.95 0.053 11. BD ( 1) C 2- C 3 43. RY ( 1) C 1 1.02 1.44 0.034 11. BD ( 1) C 2- C 3 73. RY ( 1) C 4 0.87 1.35 0.031 11. BD ( 1) C 2- C 3 86. RY ( 1) C 8 1.83 1.70 0.050 12. BD ( 1) C 2- H 14 28. BD*( 1) C 1- H 18 2.67 0.91 0.044 12. BD ( 1) C 2- H 14 33. BD*( 1) C 3- C 8 1.51 1.15 0.037 12. BD ( 1) C 2- H 14 34. BD*( 2) C 3- C 8 3.30 0.53 0.037 13. BD ( 1) C 2- H 15 27. BD*( 1) C 1- H 17 2.65 0.91 0.044 13. BD ( 1) C 2- H 15 32. BD*( 1) C 3- C 4 3.48 0.88 0.050 13. BD ( 1) C 2- H 15 44. RY ( 2) C 1 0.66 1.44 0.027 13. BD ( 1) C 2- H 15 65. RY ( 3) C 3 0.61 1.42 0.026 14. BD ( 1) C 3- C 4 31. BD*( 1) C 2- H 15 0.98 0.98 0.028 14. BD ( 1) C 3- C 4 33. BD*( 1) C 3- C 8 1.82 1.22 0.042 14. BD ( 1) C 3- C 4 36. BD*( 1) C 4- H 6 0.54 0.97 0.020 14. BD ( 1) C 3- C 4 39. BD*( 1) C 8- H 13 2.19 1.00 0.042 14. BD ( 1) C 3- C 4 53. RY ( 1) C 2 1.00 1.53 0.035 14. BD ( 1) C 3- C 4 86. RY ( 1) C 8 1.12 1.71 0.039 15. BD ( 1) C 3- C 8 29. BD*( 1) C 2- C 3 1.66 1.03 0.037 15. BD ( 1) C 3- C 8 32. BD*( 1) C 3- C 4 1.76 1.03 0.038 15. BD ( 1) C 3- C 8 38. BD*( 1) C 8- C 9 1.54 1.04 0.036 15. BD ( 1) C 3- C 8 39. BD*( 1) C 8- H 13 1.28 1.07 0.033 15. BD ( 1) C 3- C 8 53. RY ( 1) C 2 1.06 1.60 0.037 15. BD ( 1) C 3- C 8 73. RY ( 1) C 4 0.50 1.44 0.024 15. BD ( 1) C 3- C 8 96. RY ( 1) C 9 1.09 1.38 0.035 16. BD ( 2) C 3- C 8 25. BD*( 1) C 1- C 2 3.45 0.63 0.042 16. BD ( 2) C 3- C 8 30. BD*( 1) C 2- H 14 2.47 0.70 0.037 16. BD ( 2) C 3- C 8 36. BD*( 1) C 4- H 6 2.75 0.70 0.039 16. BD ( 2) C 3- C 8 37. BD*( 1) C 4- H 7 2.30 0.69 0.036 16. BD ( 2) C 3- C 8 40. BD*( 1) C 9- H 10 2.53 0.70 0.037 16. BD ( 2) C 3- C 8 41. BD*( 1) C 9- H 11 2.60 0.70 0.038 16. BD ( 2) C 3- C 8 97. RY ( 2) C 9 0.57 1.91 0.029 17. BD ( 1) C 4- H 5 29. BD*( 1) C 2- C 3 3.20 0.90 0.048 17. BD ( 1) C 4- H 5 42. BD*( 1) C 9- H 12 0.59 0.93 0.021 17. BD ( 1) C 4- H 5 65. RY ( 3) C 3 0.66 1.43 0.028 18. BD ( 1) C 4- H 6 33. BD*( 1) C 3- C 8 1.30 1.16 0.035 18. BD ( 1) C 4- H 6 34. BD*( 2) C 3- C 8 3.99 0.54 0.041 18. BD ( 1) C 4- H 6 63. RY ( 1) C 3 0.64 1.59 0.028 19. BD ( 1) C 4- H 7 33. BD*( 1) C 3- C 8 1.73 1.16 0.040 19. BD ( 1) C 4- H 7 34. BD*( 2) C 3- C 8 3.57 0.54 0.039 19. BD ( 1) C 4- H 7 64. RY ( 2) C 3 0.68 1.46 0.028 20. BD ( 1) C 8- C 9 29. BD*( 1) C 2- C 3 3.04 0.96 0.048 20. BD ( 1) C 8- C 9 33. BD*( 1) C 3- C 8 1.86 1.22 0.043 20. BD ( 1) C 8- C 9 63. RY ( 1) C 3 1.57 1.65 0.045 20. BD ( 1) C 8- C 9 64. RY ( 2) C 3 1.07 1.53 0.036 21. BD ( 1) C 8- H 13 29. BD*( 1) C 2- C 3 0.57 0.89 0.020 21. BD ( 1) C 8- H 13 32. BD*( 1) C 3- C 4 6.23 0.89 0.067 21. BD ( 1) C 8- H 13 33. BD*( 1) C 3- C 8 0.94 1.16 0.029 21. BD ( 1) C 8- H 13 42. BD*( 1) C 9- H 12 2.27 0.92 0.041 21. BD ( 1) C 8- H 13 63. RY ( 1) C 3 1.25 1.58 0.040 21. BD ( 1) C 8- H 13 96. RY ( 1) C 9 0.64 1.24 0.025 22. BD ( 1) C 9- H 10 33. BD*( 1) C 3- C 8 1.56 1.16 0.038 22. BD ( 1) C 9- H 10 34. BD*( 2) C 3- C 8 3.66 0.54 0.040 22. BD ( 1) C 9- H 10 87. RY ( 2) C 8 0.92 1.30 0.031 23. BD ( 1) C 9- H 11 33. BD*( 1) C 3- C 8 1.49 1.16 0.037 23. BD ( 1) C 9- H 11 34. BD*( 2) C 3- C 8 3.83 0.54 0.041 23. BD ( 1) C 9- H 11 87. RY ( 2) C 8 0.79 1.30 0.029 24. BD ( 1) C 9- H 12 35. BD*( 1) C 4- H 5 0.68 0.93 0.022 24. BD ( 1) C 9- H 12 39. BD*( 1) C 8- H 13 2.70 0.94 0.045 24. BD ( 1) C 9- H 12 88. RY ( 3) C 8 0.62 1.30 0.025 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C6H12) ------ Lewis -------------------------------------- 1. CR ( 1) C 1 1.99999 -10.17177 2. CR ( 1) C 2 1.99999 -10.17884 3. CR ( 1) C 3 2.00000 -10.18128 4. CR ( 1) C 4 1.99999 -10.17461 5. CR ( 1) C 8 2.00000 -10.17263 6. CR ( 1) C 9 1.99999 -10.17516 7. BD ( 1) C 1- C 2 1.98402 -0.49871 34(v),64(v),33(v),29(g) 8. BD ( 1) C 1- H 16 1.98952 -0.45582 29(v) 9. BD ( 1) C 1- H 17 1.99143 -0.45767 31(v),53(v) 10. BD ( 1) C 1- H 18 1.99150 -0.45454 30(v),53(v) 11. BD ( 1) C 2- C 3 1.97601 -0.50729 38(v),33(g),86(v),26(v) 35(v),43(v),73(v) 12. BD ( 1) C 2- H 14 1.97570 -0.44836 34(v),28(v),33(v) 13. BD ( 1) C 2- H 15 1.98200 -0.44965 32(v),27(v),44(v),65(v) 14. BD ( 1) C 3- C 4 1.98258 -0.51695 39(v),33(g),86(v),53(v) 31(v),36(g) 15. BD ( 1) C 3- C 8 1.98291 -0.59267 32(g),29(g),38(g),39(g) 96(v),53(v),73(v) 16. BD ( 2) C 3- C 8 1.94488 -0.24342 25(v),36(v),41(v),40(v) 30(v),37(v),97(v) 17. BD ( 1) C 4- H 5 1.98948 -0.46155 29(v),65(v),42(r) 18. BD ( 1) C 4- H 6 1.98066 -0.45781 34(v),33(v),63(v) 19. BD ( 1) C 4- H 7 1.98209 -0.45686 34(v),33(v),64(v) 20. BD ( 1) C 8- C 9 1.98787 -0.52038 29(v),33(g),63(v),64(v) 21. BD ( 1) C 8- H 13 1.97701 -0.45602 32(v),42(v),63(v),33(g) 96(v),29(v) 22. BD ( 1) C 9- H 10 1.98115 -0.45621 34(v),33(v),87(v) 23. BD ( 1) C 9- H 11 1.98031 -0.45617 34(v),33(v),87(v) 24. BD ( 1) C 9- H 12 1.98982 -0.46151 39(v),35(r),88(v) ------ non-Lewis ---------------------------------- 25. BD*( 1) C 1- C 2 0.01161 0.38924 26. BD*( 1) C 1- H 16 0.00514 0.46373 27. BD*( 1) C 1- H 17 0.00751 0.46210 28. BD*( 1) C 1- H 18 0.00764 0.46283 29. BD*( 1) C 2- C 3 0.02272 0.43483 30. BD*( 1) C 2- H 14 0.01657 0.45277 31. BD*( 1) C 2- H 15 0.01170 0.46441 32. BD*( 1) C 3- C 4 0.02089 0.43484 33. BD*( 1) C 3- C 8 0.01822 0.70048 34. BD*( 2) C 3- C 8 0.07892 0.08123 35. BD*( 1) C 4- H 5 0.00663 0.47190 36. BD*( 1) C 4- H 6 0.01031 0.45328 37. BD*( 1) C 4- H 7 0.00994 0.44955 38. BD*( 1) C 8- C 9 0.01077 0.44723 39. BD*( 1) C 8- H 13 0.01568 0.48133 40. BD*( 1) C 9- H 10 0.00975 0.45304 41. BD*( 1) C 9- H 11 0.00973 0.45260 42. BD*( 1) C 9- H 12 0.00810 0.46785 43. RY ( 1) C 1 0.00171 0.93740 44. RY ( 2) C 1 0.00127 0.98872 45. RY ( 3) C 1 0.00018 1.60754 46. RY ( 4) C 1 0.00012 0.89869 47. RY ( 5) C 1 0.00002 1.64256 48. RY ( 6) C 1 0.00000 2.09677 49. RY ( 7) C 1 0.00000 1.91303 50. RY ( 8) C 1 0.00000 2.68544 51. RY ( 9) C 1 0.00000 3.03784 52. RY (10) C 1 0.00000 1.86162 53. RY ( 1) C 2 0.00446 1.01021 54. RY ( 2) C 2 0.00103 1.29506 55. RY ( 3) C 2 0.00044 1.15226 56. RY ( 4) C 2 0.00035 1.58410 57. RY ( 5) C 2 0.00020 2.06244 58. RY ( 6) C 2 0.00009 1.42218 59. RY ( 7) C 2 0.00003 2.53946 60. RY ( 8) C 2 0.00001 2.06542 61. RY ( 9) C 2 0.00000 2.09563 62. RY (10) C 2 0.00000 3.20828 63. RY ( 1) C 3 0.00396 1.12741 64. RY ( 2) C 3 0.00352 1.00549 65. RY ( 3) C 3 0.00261 0.97052 66. RY ( 4) C 3 0.00052 1.44091 67. RY ( 5) C 3 0.00028 2.22026 68. RY ( 6) C 3 0.00019 2.02948 69. RY ( 7) C 3 0.00008 2.26114 70. RY ( 8) C 3 0.00003 3.05934 71. RY ( 9) C 3 0.00003 2.72255 72. RY (10) C 3 0.00000 2.21946 73. RY ( 1) C 4 0.00238 0.84666 74. RY ( 2) C 4 0.00055 1.68697 75. RY ( 3) C 4 0.00036 0.81772 76. RY ( 4) C 4 0.00005 1.66457 77. RY ( 5) C 4 0.00002 1.38396 78. RY ( 6) C 4 0.00001 2.22968 79. RY ( 7) C 4 0.00000 2.65639 80. RY ( 8) C 4 0.00000 2.41823 81. RY ( 9) C 4 0.00000 2.19299 82. RY (10) C 4 0.00000 1.94150 83. RY ( 1) H 5 0.00069 0.72400 84. RY ( 1) H 6 0.00100 0.70780 85. RY ( 1) H 7 0.00125 0.67868 86. RY ( 1) C 8 0.00447 1.18856 87. RY ( 2) C 8 0.00180 0.84286 88. RY ( 3) C 8 0.00124 0.83924 89. RY ( 4) C 8 0.00019 1.91115 90. RY ( 5) C 8 0.00009 2.36145 91. RY ( 6) C 8 0.00007 2.00948 92. RY ( 7) C 8 0.00003 1.99959 93. RY ( 8) C 8 0.00001 2.26816 94. RY ( 9) C 8 0.00000 2.06880 95. RY (10) C 8 0.00000 2.87969 96. RY ( 1) C 9 0.00225 0.78711 97. RY ( 2) C 9 0.00063 1.66377 98. RY ( 3) C 9 0.00042 0.70789 99. RY ( 4) C 9 0.00003 2.67748 100. RY ( 5) C 9 0.00001 1.07290 101. RY ( 6) C 9 0.00001 1.59638 102. RY ( 7) C 9 0.00000 1.90199 103. RY ( 8) C 9 0.00000 3.09059 104. RY ( 9) C 9 0.00000 1.88938 105. RY (10) C 9 0.00000 2.28699 106. RY ( 1) H 10 0.00105 0.66493 107. RY ( 1) H 11 0.00103 0.66492 108. RY ( 1) H 12 0.00075 0.72188 109. RY ( 1) H 13 0.00145 0.64760 110. RY ( 1) H 14 0.00189 0.68193 111. RY ( 1) H 15 0.00145 0.69060 112. RY ( 1) H 16 0.00088 0.66060 113. RY ( 1) H 17 0.00084 0.70196 114. RY ( 1) H 18 0.00123 0.66578 ------------------------------- Total Lewis 47.66891 ( 99.3102%) Valence non-Lewis 0.28181 ( 0.5871%) Rydberg non-Lewis 0.04928 ( 0.1027%) ------------------------------- Total unit 1 48.00000 (100.0000%) Charge unit 1 0.00000 $CHOOSE BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 2 14 S 2 15 S 3 4 D 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 13 S 9 10 S 9 11 S 9 12 END $END NATURAL RESONANCE THEORY ANALYSIS: Parent structure threshold: 50% of leading weight Delocalization list threshold: 1 kcal/mol Maximum search cycles: 3 C1 symmetry, 1 symmetry operator(s), 1 unique atom permutation(s) 1 initial TOPO matrices: NLS = 1; NBI = 0; SYM = 0 cycle structures D(w) kmax CHOOSE ION E2 SYM dbmax dbrms ------------------------------------------------------------------------------ 1 1/1 0.05397322 1 1 0 34 0 2.000 1.085 2 32/58 0.05139109 34 57 0 0 0 0.136 0.051 QPNRT(32/58): D(0)=0.05397322; D(w)=0.05139109; dbmax=0.136; dbrms=0.051 Timing(sec): search=0.74; Gram matrix=0.06; minimize=0.01; other=0.14 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 ---- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- --- 1. C 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 2. C 1 0 1 0 0 0 0 0 0 0 0 0 0 1 1 0 0 3. C 0 1 0 1 0 0 0 2 0 0 0 0 0 0 0 0 0 4. C 0 0 1 0 1 1 1 0 0 0 0 0 0 0 0 0 0 5. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 6. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 7. H 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 8. C 0 0 2 0 0 0 0 0 1 0 0 0 1 0 0 0 0 9. C 0 0 0 0 0 0 0 1 0 1 1 1 0 0 0 0 0 10. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 11. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 12. H 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 13. H 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 14. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15. H 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 16. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 17. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18. H 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Atom 18 ---- --- 1. C 1 2. C 0 3. C 0 4. C 0 5. H 0 6. H 0 7. H 0 8. C 0 9. C 0 10. H 0 11. H 0 12. H 0 13. H 0 14. H 0 15. H 0 16. H 0 17. H 0 18. H 0 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 60.16 2 2.57 ( C 3- C 8), C 8- C 9, ( C 9- H 11), C 3 3 2.42 ( C 3- C 8), C 8- C 9, ( C 9- H 10), C 3 4 2.28 ( C 1- C 2), C 2- C 3, ( C 3- C 8), C 8 5 2.24 C 1- C 2, ( C 1- H 18), ( C 2- H 14), H 14 6 2.16 C 3- C 4, ( C 3- C 8), ( C 4- H 6), C 8 7 2.15 C 1- C 2, ( C 1- H 18), ( C 2- H 14), H 18 8 2.15 C 1- C 2, ( C 1- H 17), ( C 2- H 15), H 17 9 2.08 C 1- C 2, ( C 1- H 17), ( C 2- H 15), H 15 10 1.94 ( C 2- C 3), C 3- C 8, ( C 8- C 9), C 2 11 1.83 C 8- C 9, ( C 8- H 13), ( C 9- H 12), H 13 12 1.80 C 3- C 4, ( C 3- C 8), ( C 4- H 7), C 8 13 1.77 C 8- C 9, ( C 8- H 13), ( C 9- H 12), H 12 14 1.62 ( C 3- C 4), C 3- C 8, ( C 8- H 13), C 4 15 1.12 ( C 1- C 2), C 2- C 3, ( C 3- C 8), C 1 16 1.12 ( C 3- C 4), ( C 3- C 8), C 3, C 8 17 1.10 ( C 3- C 8), ( C 8- C 9), C 8, C 9 18 1.04 ( C 2- C 3), C 3- C 8, ( C 8- C 9), C 9 19 0.96 C 1- C 2, ( C 1- H 16), ( C 2- C 3), C 3 20 0.94 ( C 3- C 4), C 3- C 8, ( C 8- H 13), H 13 21 0.84 ( C 3- C 4), ( C 3- C 8), C 3, C 4 22 0.72 C 3- C 4, ( C 3- C 8), ( C 4- H 6), H 6 23 0.71 ( C 3- C 8), C 8- C 9, ( C 9- H 11), H 11 24 0.71 C 1- C 2, ( C 1- H 16), ( C 2- C 3), H 16 25 0.71 ( C 2- C 3), C 3- C 4, ( C 4- H 5), H 5 26 0.65 ( C 3- C 8), C 8- C 9, ( C 9- H 10), H 10 27 0.59 ( C 2- C 3), C 3- C 4, ( C 4- H 5), C 2 28 0.53 ( C 2- C 3), ( C 3- C 8), C 2, C 3 29 0.52 C 3- C 4, ( C 3- C 8), ( C 4- H 7), H 7 30 0.32 C 2- C 3, ( C 2- H 14), ( C 3- C 8), C 8 31 0.19 ( C 3- C 8), ( C 8- C 9), C 3, C 8 others 0.08 --------------------------------------------------------------------------- 100.00 * Total * Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 8 9 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0120 1.0680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 1.0447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. C t 1.0680 0.0306 0.9733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 1.0447 --- 0.9697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0232 --- 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. C t 0.0000 0.9733 0.0861 1.0198 0.0000 0.0000 0.0000 1.8643 0.0000 c 0.0000 0.9697 --- 0.9755 0.0000 0.0000 0.0000 1.8210 0.0000 i 0.0000 0.0036 --- 0.0442 0.0000 0.0000 0.0000 0.0433 0.0000 4. C t 0.0000 0.0000 1.0198 0.0246 0.9870 0.9712 0.9768 0.0000 0.0000 c 0.0000 0.0000 0.9755 --- 0.7538 0.7398 0.7451 0.0000 0.0000 i 0.0000 0.0000 0.0442 --- 0.2333 0.2314 0.2317 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.9870 0.0071 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7538 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2333 --- 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.9712 0.0000 0.0072 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7398 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2314 0.0000 --- 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.9768 0.0000 0.0000 0.0052 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7451 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2317 0.0000 0.0000 --- 0.0000 0.0000 8. C t 0.0000 0.0000 1.8643 0.0000 0.0000 0.0000 0.0000 0.0896 1.0570 c 0.0000 0.0000 1.8210 0.0000 0.0000 0.0000 0.0000 --- 1.0092 i 0.0000 0.0000 0.0433 0.0000 0.0000 0.0000 0.0000 --- 0.0478 9. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0570 0.0214 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0092 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0478 --- 10. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9693 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7378 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2315 11. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9672 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7359 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2313 12. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9639 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7411 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2228 13. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9383 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7327 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2056 0.0000 14. H t 0.0000 0.9530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7279 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2251 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.9578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.7301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.2276 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. H t 0.9833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. H t 0.9578 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7404 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2174 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. H t 0.9562 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 Atom 10 11 12 13 14 15 16 17 18 ---- ------ ------ ------ ------ ------ ------ ------ ------ ------ 1. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9833 0.9578 0.9562 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7543 0.7404 0.7338 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2290 0.2174 0.2223 2. C t 0.0000 0.0000 0.0000 0.0000 0.9530 0.9578 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.7279 0.7301 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.2251 0.2276 0.0000 0.0000 0.0000 3. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. C t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. C t 0.0000 0.0000 0.0000 0.9383 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.7327 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.2056 0.0000 0.0000 0.0000 0.0000 0.0000 9. C t 0.9693 0.9672 0.9639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.7378 0.7359 0.7411 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.2315 0.2313 0.2228 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. H t 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. H t 0.0000 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. H t 0.0000 0.0000 0.0177 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. H t 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 0.0000 14. H t 0.0000 0.0000 0.0000 0.0000 0.0224 0.0000 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 0.0000 15. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0208 0.0000 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 0.0000 16. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0071 0.0000 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 0.0000 17. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0215 0.0000 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- 0.0000 18. H t 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0215 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies and Electron Counts: Co- Electro- Electron Atom Valency Valency Valency Count ---- ------- ------- ------- ------- 1. C 3.9652 3.2732 0.6919 7.9544 2. C 3.9520 3.4724 0.4796 7.9651 3. C 3.8573 3.7662 0.0911 7.8869 4. C 3.9548 3.2142 0.7406 7.9589 5. H 0.9870 0.7538 0.2333 1.9882 6. H 0.9712 0.7398 0.2314 1.9568 7. H 0.9768 0.7451 0.2317 1.9640 8. C 3.8595 3.5629 0.2967 7.8983 9. C 3.9574 3.2239 0.7335 7.9576 10. H 0.9693 0.7378 0.2315 1.9516 11. H 0.9672 0.7359 0.2313 1.9487 12. H 0.9639 0.7411 0.2228 1.9633 13. H 0.9383 0.7327 0.2056 1.9321 14. H 0.9530 0.7279 0.2251 1.9507 15. H 0.9578 0.7301 0.2276 1.9571 16. H 0.9833 0.7543 0.2290 1.9808 17. H 0.9578 0.7404 0.2174 1.9584 18. H 0.9562 0.7338 0.2223 1.9553 $NRTSTR STR ! Wgt=60.16%; rhoNL=0.33109; D(0)=0.05397 BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 2 14 S 2 15 S 3 4 D 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 13 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.57%; rhoNL=1.94604; D(0)=0.13069 LONE 3 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 2 14 S 2 15 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 D 8 9 S 8 13 S 9 10 S 9 12 END END STR ! Wgt=2.42%; rhoNL=1.94925; D(0)=0.13080 LONE 3 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 2 14 S 2 15 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 D 8 9 S 8 13 S 9 11 S 9 12 END END STR ! Wgt=2.28%; rhoNL=2.09357; D(0)=0.13555 LONE 8 1 END BOND S 1 16 S 1 17 S 1 18 D 2 3 S 2 14 S 2 15 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 13 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.24%; rhoNL=2.20184; D(0)=0.13901 LONE 14 1 END BOND D 1 2 S 1 16 S 1 17 S 2 3 S 2 15 S 3 4 D 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 13 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.16%; rhoNL=1.92710; D(0)=0.13005 LONE 8 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 2 14 S 2 15 D 3 4 S 3 8 S 4 5 S 4 7 S 8 9 S 8 13 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.15%; rhoNL=2.19766; D(0)=0.13888 LONE 18 1 END BOND D 1 2 S 1 16 S 1 17 S 2 3 S 2 15 S 3 4 D 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 13 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.15%; rhoNL=2.20158; D(0)=0.13900 LONE 17 1 END BOND D 1 2 S 1 16 S 1 18 S 2 3 S 2 14 S 3 4 D 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 13 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=2.08%; rhoNL=2.21318; D(0)=0.13937 LONE 15 1 END BOND D 1 2 S 1 16 S 1 18 S 2 3 S 2 14 S 3 4 D 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 13 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.94%; rhoNL=2.20994; D(0)=0.13926 LONE 2 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 14 S 2 15 S 3 4 T 3 8 S 4 5 S 4 6 S 4 7 S 8 13 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.83%; rhoNL=2.19808; D(0)=0.13889 LONE 13 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 2 14 S 2 15 S 3 4 D 3 8 S 4 5 S 4 6 S 4 7 D 8 9 S 9 10 S 9 11 END END STR ! Wgt=1.80%; rhoNL=1.93495; D(0)=0.13031 LONE 8 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 2 14 S 2 15 D 3 4 S 3 8 S 4 5 S 4 6 S 8 9 S 8 13 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.77%; rhoNL=2.20969; D(0)=0.13926 LONE 12 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 2 14 S 2 15 S 3 4 D 3 8 S 4 5 S 4 6 S 4 7 D 8 9 S 9 10 S 9 11 END END STR ! Wgt=1.62%; rhoNL=2.02965; D(0)=0.13346 LONE 4 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 2 14 S 2 15 T 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.12%; rhoNL=2.13126; D(0)=0.13676 LONE 1 1 END BOND S 1 16 S 1 17 S 1 18 D 2 3 S 2 14 S 2 15 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 13 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.12%; rhoNL=2.24318; D(0)=0.14031 LONE 3 1 8 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 2 14 S 2 15 S 3 8 S 4 5 S 4 6 S 4 7 S 8 9 S 8 13 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.10%; rhoNL=2.23823; D(0)=0.14015 LONE 8 1 9 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 3 S 2 14 S 2 15 S 3 4 S 3 8 S 4 5 S 4 6 S 4 7 S 8 13 S 9 10 S 9 11 S 9 12 END END STR ! Wgt=1.04%; rhoNL=2.20018; D(0)=0.13896 LONE 9 1 END BOND S 1 2 S 1 16 S 1 17 S 1 18 S 2 14 S 2 15 S 3 4 T 3 8 S 4 5 S 4 6 S 4 7 S 8 13 S 9 10 S 9 11 S 9 12 END END $END NBO analysis completed in 1.35 CPU seconds (1 wall second) Maximum scratch memory used by NBO was 53496382 words (408.15 MB) Maximum scratch memory used by G16NBO was 28649 words (0.22 MB) Opening RunExU unformatted file "/scratch/webmo-13362/535874/Gau-21110.EUF" Read unf file /scratch/webmo-13362/535874/Gau-21110.EUF: Label Gaussian matrix elements IVers= 2 NLab= 2 Version=ES64L-G16RevC.01 Title C6H12 3-methyl-2-pentene Cs C1 NAtoms= 18 NBasis= 114 NBsUse= 114 ICharg= 0 Multip= 1 NE= 48 Len12L=8 Len4L=8 IOpCl= 0 ICGU=111 GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2 NRI=1 N= 1000 NPA CHARGES NI= 0 NR= 1 NTot= 18 LenBuf= 4000 NRI=1 N= 18 Recovered energy= -235.855793821 dipole= 0.010297817369 0.059890817066 0.012411708115 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-31G(d)\C6H12\BESSELMAN\21-Oct-2020\0\ \#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\\C 6H12 3-methyl-2-pentene Cs C1\\0,1\C\C,1,1.539662659\C,2,1.517592095,1 ,114.1740857\C,3,1.510623843,2,115.3918532,1,67.18543178,0\H,4,1.09232 8423,3,113.0781326,2,175.2189106,0\H,4,1.098042254,3,111.4128274,2,-63 .67495058,0\H,4,1.09898028,3,110.5061491,2,54.39974703,0\C,3,1.3423605 16,2,120.125326,1,-113.0080221,0\C,8,1.503311869,3,128.8264748,2,179.5 281672,0\H,9,1.098799696,8,110.8360868,3,122.096492,0\H,9,1.098937655, 8,110.7684947,3,-120.057431,0\H,9,1.093236474,8,113.3353701,3,0.892789 64,0\H,8,1.091673444,9,114.1883037,10,-58.04471969,0\H,2,1.100975956,1 ,108.5097665,3,122.0968466,0\H,2,1.096839651,1,108.912401,3,-122.46028 55,0\H,1,1.096113223,2,110.6967716,3,178.7438625,0\H,1,1.095662769,2,1 11.8998374,3,-61.42348268,0\H,1,1.096018913,2,110.804057,3,58.91513303 ,0\\Version=ES64L-G16RevC.01\State=1-A\HF=-235.8557938\RMSD=5.747e-09\ Dipole=0.0272327,0.0517263,-0.0207311\Quadrupole=0.2616444,0.4425545,- 0.7041989,0.0712747,0.478289,-0.5341638\PG=C01 [X(C6H12)]\\@ The archive entry for this job was punched. VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT. Job cpu time: 0 days 0 hours 2 minutes 1.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Oct 21 06:36:27 2020.